REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2euf_1_B DATA FIRST_RESID 10 DATA SEQUENCE DQQYECVAEI GEGAYGKVFK ARDLKNGGRF VALKRVRVQT GEEGMPLSTI DATA SEQUENCE REVAVLRHLE TFEHPNVVRL FDVCTVSRTD RETKLTLVFE HVDQDLTTYL DATA SEQUENCE DKVPEPGVPT ETIKDMMFQL LRGLDFLHSH RVVHRDLKPQ NILVTSSGQI DATA SEQUENCE KLADFGLARI YSFQMALTSV VVTLWYRAPE VLLQSSYATP VDLWSVGCIF DATA SEQUENCE AEMFRRKPLF RGSSDVDQLG KILDVIGLPG EEDWPXXXXX XXXXXXXXXA DATA SEQUENCE QPIEKFVTDI DELGKDLLLK CLTFNPAKRI SAYSALSHPY FQDLER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.350 176.300 0.082 0.000 2.045 10 D CA 0.000 54.046 54.000 0.077 0.000 0.868 10 D CB 0.000 40.825 40.800 0.042 0.000 0.688 11 Q N -0.609 119.219 119.800 0.047 0.000 2.318 11 Q HA 0.659 4.999 4.340 -0.000 0.000 0.371 11 Q C 0.969 176.941 176.000 -0.047 0.000 0.896 11 Q CA 1.128 56.943 55.803 0.021 0.000 1.134 11 Q CB -0.250 28.490 28.738 0.003 0.000 1.329 11 Q HN 1.278 nan 8.270 nan 0.000 0.413 12 Q N -0.826 118.903 119.800 -0.118 0.000 2.282 12 Q HA 0.546 4.886 4.340 -0.000 0.000 0.206 12 Q C -0.015 175.582 176.000 -0.671 0.000 0.878 12 Q CA 0.462 56.002 55.803 -0.438 0.000 0.944 12 Q CB -0.042 28.324 28.738 -0.621 0.000 1.100 12 Q HN 0.799 nan 8.270 nan 0.000 0.509 13 Y N -2.012 118.293 120.300 0.009 0.000 2.665 13 Y HA 0.712 5.262 4.550 -0.000 0.000 0.336 13 Y C 0.309 176.209 175.900 0.001 0.000 1.085 13 Y CA -0.691 57.419 58.100 0.017 0.000 1.096 13 Y CB 2.048 40.524 38.460 0.027 0.000 1.301 13 Y HN 0.112 nan 8.280 nan 0.000 0.493 14 E N -0.908 119.410 120.200 0.196 0.000 2.343 14 E HA 0.609 4.959 4.350 -0.000 0.000 0.288 14 E C -1.230 175.407 176.600 0.060 0.000 0.907 14 E CA -0.463 55.987 56.400 0.083 0.000 0.792 14 E CB -0.093 29.642 29.700 0.059 0.000 1.275 14 E HN 1.226 nan 8.360 nan 0.000 0.402 15 C N 1.627 120.907 119.300 -0.032 0.000 2.593 15 C HA 0.922 5.382 4.460 -0.000 0.000 0.409 15 C C 1.788 176.773 174.990 -0.007 0.000 1.304 15 C CA 0.785 59.760 59.018 -0.073 0.000 2.007 15 C CB -0.663 26.857 27.740 -0.366 0.000 2.614 15 C HN 1.476 nan 8.230 nan 0.000 0.585 16 V N 2.617 122.557 119.914 0.043 0.000 4.232 16 V HA 0.842 4.962 4.120 -0.000 0.000 0.187 16 V C 1.237 177.386 176.094 0.092 0.000 1.113 16 V CA 0.625 62.950 62.300 0.042 0.000 1.463 16 V CB -1.086 30.730 31.823 -0.010 0.000 1.877 16 V HN 1.732 nan 8.190 nan 0.000 0.437 17 A N 0.734 123.588 122.820 0.057 0.000 2.279 17 A HA 0.625 4.945 4.320 -0.000 0.000 0.303 17 A C -0.083 177.567 177.584 0.109 0.000 1.108 17 A CA 0.114 52.194 52.037 0.072 0.000 0.830 17 A CB 0.004 19.006 19.000 0.003 0.000 1.106 17 A HN 0.802 nan 8.150 nan 0.000 0.493 18 E N 1.248 121.465 120.200 0.028 0.000 1.963 18 E HA 0.347 4.697 4.350 -0.000 0.000 0.274 18 E C -0.262 176.234 176.600 -0.174 0.000 1.061 18 E CA -0.377 55.889 56.400 -0.223 0.000 0.847 18 E CB 0.006 29.427 29.700 -0.466 0.000 1.083 18 E HN 0.564 nan 8.360 nan 0.000 0.402 19 I N 0.795 121.289 120.570 -0.126 0.000 3.600 19 I HA 0.345 4.515 4.170 -0.000 0.000 0.300 19 I C 0.533 176.592 176.117 -0.096 0.000 1.284 19 I CA -0.084 61.173 61.300 -0.072 0.000 1.259 19 I CB -0.835 37.165 38.000 0.001 0.000 1.081 19 I HN 0.641 nan 8.210 nan 0.000 0.465 20 G N 0.665 109.378 108.800 -0.145 0.000 2.742 20 G HA2 0.182 4.142 3.960 -0.000 0.000 0.686 20 G HA3 0.182 4.142 3.960 -0.000 0.000 0.686 20 G C -0.599 174.217 174.900 -0.141 0.000 1.220 20 G CA -0.463 44.563 45.100 -0.123 0.000 0.783 20 G HN 0.648 nan 8.290 nan 0.000 0.646 21 E N 0.758 120.891 120.200 -0.111 0.000 2.003 21 E HA 0.664 5.014 4.350 -0.000 0.000 0.279 21 E C 1.264 177.830 176.600 -0.056 0.000 1.132 21 E CA 0.816 57.161 56.400 -0.091 0.000 0.888 21 E CB 0.683 30.344 29.700 -0.066 0.000 1.056 21 E HN 1.957 nan 8.360 nan 0.000 0.399 22 G N 0.497 109.267 108.800 -0.051 0.000 2.546 22 G HA2 0.417 4.377 3.960 -0.000 0.000 0.239 22 G HA3 0.417 4.377 3.960 -0.000 0.000 0.239 22 G C 1.623 176.517 174.900 -0.010 0.000 1.476 22 G CA 0.536 45.617 45.100 -0.032 0.000 1.064 22 G HN 1.105 nan 8.290 nan 0.000 0.561 23 A N -1.912 120.908 122.820 0.000 0.000 1.884 23 A HA 0.022 4.341 4.320 -0.000 0.000 0.219 23 A C 2.410 180.005 177.584 0.019 0.000 1.197 23 A CA 3.462 55.506 52.037 0.011 0.000 0.637 23 A CB -1.266 17.748 19.000 0.023 0.000 0.827 23 A HN 1.536 nan 8.150 nan 0.000 0.450 24 Y N -2.589 117.727 120.300 0.027 0.000 2.539 24 Y HA 0.461 5.011 4.550 -0.000 0.000 0.284 24 Y C 2.045 177.960 175.900 0.026 0.000 1.134 24 Y CA 1.063 59.181 58.100 0.030 0.000 1.251 24 Y CB -0.642 37.841 38.460 0.039 0.000 1.260 24 Y HN 0.649 nan 8.280 nan 0.000 0.528 25 G N -0.459 108.356 108.800 0.026 0.000 3.088 25 G HA2 0.527 4.487 3.960 -0.000 0.000 0.197 25 G HA3 0.527 4.487 3.960 -0.000 0.000 0.197 25 G C -0.053 174.840 174.900 -0.012 0.000 1.611 25 G CA 0.540 45.652 45.100 0.020 0.000 0.771 25 G HN 0.930 nan 8.290 nan 0.000 0.789 26 K N -0.638 119.749 120.400 -0.023 0.000 2.443 26 K HA 0.800 5.120 4.320 -0.000 0.000 0.251 26 K C -1.408 175.110 176.600 -0.137 0.000 0.972 26 K CA -0.616 55.587 56.287 -0.139 0.000 0.833 26 K CB 1.922 34.254 32.500 -0.279 0.000 1.317 26 K HN 0.836 nan 8.250 nan 0.000 0.441 27 V N 2.360 122.137 119.914 -0.229 0.000 2.444 27 V HA 0.643 4.763 4.120 -0.000 0.000 0.294 27 V C -1.119 174.831 176.094 -0.240 0.000 1.022 27 V CA -0.825 61.406 62.300 -0.115 0.000 0.850 27 V CB 0.666 32.465 31.823 -0.040 0.000 0.992 27 V HN 0.762 nan 8.190 nan 0.000 0.426 28 F N 2.465 122.423 119.950 0.015 0.000 2.425 28 F HA 0.675 5.202 4.527 -0.000 0.000 0.331 28 F C 0.706 176.486 175.800 -0.033 0.000 1.085 28 F CA -0.606 57.388 58.000 -0.010 0.000 1.028 28 F CB 1.316 40.309 39.000 -0.012 0.000 1.177 28 F HN 0.468 nan 8.300 nan 0.000 0.487 29 K N 1.457 121.919 120.400 0.103 0.000 2.234 29 K HA 0.840 5.160 4.320 -0.000 0.000 0.282 29 K C -0.717 175.840 176.600 -0.071 0.000 1.039 29 K CA 0.012 56.228 56.287 -0.120 0.000 0.928 29 K CB 0.678 32.986 32.500 -0.320 0.000 1.039 29 K HN 1.025 nan 8.250 nan 0.000 0.470 30 A N 0.532 123.314 122.820 -0.062 0.000 2.609 30 A HA 0.930 5.250 4.320 -0.000 0.000 0.291 30 A C -0.175 177.587 177.584 0.296 0.000 1.096 30 A CA -0.263 51.832 52.037 0.097 0.000 0.684 30 A CB 0.952 20.020 19.000 0.113 0.000 1.282 30 A HN 1.606 nan 8.150 nan 0.000 0.412 31 R N -0.128 120.596 120.500 0.374 0.000 2.540 31 R HA 0.721 5.061 4.340 -0.000 0.000 0.287 31 R C -0.127 176.377 176.300 0.340 0.000 0.980 31 R CA 0.289 56.626 56.100 0.395 0.000 0.966 31 R CB -0.266 30.194 30.300 0.267 0.000 1.106 31 R HN 1.896 nan 8.270 nan 0.000 0.480 32 D N -0.002 120.555 120.400 0.261 0.000 2.304 32 D HA 0.593 5.233 4.640 -0.000 0.000 0.247 32 D C 1.304 177.557 176.300 -0.078 0.000 1.089 32 D CA 0.215 54.251 54.000 0.060 0.000 0.910 32 D CB 1.397 42.268 40.800 0.119 0.000 1.199 32 D HN 1.223 nan 8.370 nan 0.000 0.426 33 L N 0.552 121.654 121.223 -0.202 0.000 2.269 33 L HA 0.297 4.637 4.340 -0.000 0.000 0.200 33 L C 2.463 179.257 176.870 -0.125 0.000 1.069 33 L CA 1.410 56.166 54.840 -0.140 0.000 0.804 33 L CB -1.276 40.697 42.059 -0.143 0.000 0.987 33 L HN 0.673 nan 8.230 nan 0.000 0.468 34 K N 0.990 121.298 120.400 -0.155 0.000 2.147 34 K HA -0.104 4.215 4.320 -0.000 0.000 0.205 34 K C 1.635 178.178 176.600 -0.096 0.000 1.049 34 K CA 1.300 57.517 56.287 -0.116 0.000 0.936 34 K CB -0.520 31.907 32.500 -0.122 0.000 0.722 34 K HN 0.753 nan 8.250 nan 0.000 0.446 35 N N -0.282 118.358 118.700 -0.100 0.000 2.224 35 N HA 0.008 4.747 4.740 -0.000 0.000 0.265 35 N C 1.461 176.925 175.510 -0.076 0.000 1.278 35 N CA 0.573 53.571 53.050 -0.087 0.000 0.924 35 N CB -1.116 37.319 38.487 -0.088 0.000 1.006 35 N HN 0.260 nan 8.380 nan 0.000 0.452 36 G N -2.935 105.821 108.800 -0.073 0.000 2.848 36 G HA2 0.430 4.390 3.960 -0.000 0.000 0.208 36 G HA3 0.430 4.390 3.960 -0.000 0.000 0.208 36 G C 1.203 176.053 174.900 -0.082 0.000 1.152 36 G CA 1.161 46.219 45.100 -0.070 0.000 0.789 36 G HN 2.049 nan 8.290 nan 0.000 0.531 37 G N -2.079 106.669 108.800 -0.086 0.000 2.176 37 G HA2 0.104 4.064 3.960 -0.000 0.000 0.232 37 G HA3 0.104 4.064 3.960 -0.000 0.000 0.232 37 G C 0.714 175.516 174.900 -0.163 0.000 0.986 37 G CA 0.842 45.881 45.100 -0.102 0.000 0.643 37 G HN 0.936 nan 8.290 nan 0.000 0.522 38 R N -0.504 119.906 120.500 -0.149 0.000 2.896 38 R HA 0.783 5.122 4.340 -0.000 0.000 0.258 38 R C 0.210 176.437 176.300 -0.121 0.000 1.240 38 R CA 0.635 56.596 56.100 -0.231 0.000 1.109 38 R CB -0.225 30.020 30.300 -0.092 0.000 1.081 38 R HN 0.497 nan 8.270 nan 0.000 0.562 39 F N -1.495 118.531 119.950 0.126 0.000 2.397 39 F HA 0.653 5.180 4.527 0.000 0.000 0.331 39 F C 0.874 176.812 175.800 0.231 0.000 1.090 39 F CA -1.102 56.978 58.000 0.133 0.000 1.065 39 F CB 1.480 40.528 39.000 0.080 0.000 1.184 39 F HN 0.630 nan 8.300 nan 0.000 0.499 40 V N 1.076 121.257 119.914 0.445 0.000 2.876 40 V HA 0.870 4.990 4.120 -0.000 0.000 0.312 40 V C -0.846 175.396 176.094 0.247 0.000 1.085 40 V CA -1.380 61.144 62.300 0.374 0.000 0.945 40 V CB 1.786 33.812 31.823 0.338 0.000 1.017 40 V HN 0.881 nan 8.190 nan 0.000 0.428 41 A N 4.663 127.640 122.820 0.263 0.000 2.253 41 A HA 0.804 5.123 4.320 -0.000 0.000 0.316 41 A C -0.563 177.146 177.584 0.207 0.000 1.327 41 A CA -0.371 51.810 52.037 0.240 0.000 0.917 41 A CB 0.030 19.200 19.000 0.283 0.000 1.162 41 A HN 0.917 nan 8.150 nan 0.000 0.535 42 L N 2.825 124.137 121.223 0.148 0.000 2.265 42 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 42 L C 0.294 177.283 176.870 0.197 0.000 1.033 42 L CA -0.420 54.485 54.840 0.109 0.000 0.814 42 L CB 1.453 43.527 42.059 0.024 0.000 1.203 42 L HN 0.716 nan 8.230 nan 0.000 0.423 43 K N 3.278 123.802 120.400 0.207 0.000 2.253 43 K HA 0.497 4.817 4.320 -0.000 0.000 0.277 43 K C -0.002 176.690 176.600 0.154 0.000 1.053 43 K CA -0.411 55.997 56.287 0.202 0.000 0.892 43 K CB 0.770 33.449 32.500 0.298 0.000 1.102 43 K HN 0.651 nan 8.250 nan 0.000 0.469 44 R N 2.529 123.130 120.500 0.168 0.000 2.221 44 R HA 0.382 4.722 4.340 -0.000 0.000 0.327 44 R C -0.742 175.622 176.300 0.107 0.000 1.033 44 R CA -0.490 55.698 56.100 0.147 0.000 0.887 44 R CB 0.586 31.018 30.300 0.220 0.000 1.057 44 R HN 0.437 nan 8.270 nan 0.000 0.455 45 V N 2.055 122.019 119.914 0.083 0.000 2.349 45 V HA 0.633 4.753 4.120 -0.000 0.000 0.284 45 V C 0.664 176.791 176.094 0.055 0.000 1.014 45 V CA -0.891 61.449 62.300 0.067 0.000 0.826 45 V CB 1.140 33.002 31.823 0.064 0.000 1.009 45 V HN 1.039 nan 8.190 nan 0.000 0.431 46 R N 3.705 124.236 120.500 0.053 0.000 2.308 46 R HA 0.587 4.927 4.340 -0.000 0.000 0.325 46 R C -0.288 176.033 176.300 0.036 0.000 1.161 46 R CA -0.246 55.880 56.100 0.044 0.000 1.022 46 R CB 0.334 30.661 30.300 0.045 0.000 1.091 46 R HN 0.638 nan 8.270 nan 0.000 0.497 47 V N 4.577 124.510 119.914 0.032 0.000 2.446 47 V HA 0.020 4.140 4.120 -0.000 0.000 0.276 47 V C 0.506 176.614 176.094 0.024 0.000 1.030 47 V CA -0.342 61.974 62.300 0.027 0.000 1.033 47 V CB 1.087 32.925 31.823 0.025 0.000 0.993 47 V HN 0.819 nan 8.190 nan 0.000 0.477 48 Q N 3.217 123.030 119.800 0.022 0.000 2.244 48 Q HA 0.041 4.381 4.340 -0.000 0.000 0.278 48 Q C 1.098 177.108 176.000 0.017 0.000 1.093 48 Q CA 0.122 55.937 55.803 0.019 0.000 0.916 48 Q CB 0.659 29.408 28.738 0.018 0.000 1.159 48 Q HN 0.899 nan 8.270 nan 0.000 0.384 49 T N 0.412 114.975 114.554 0.016 0.000 3.928 49 T HA 0.079 4.429 4.350 -0.000 0.000 0.247 49 T C 1.237 175.944 174.700 0.012 0.000 0.955 49 T CA 0.065 62.173 62.100 0.013 0.000 0.935 49 T CB -0.264 68.611 68.868 0.013 0.000 1.180 49 T HN 0.594 nan 8.240 nan 0.000 0.660 50 G N 1.353 110.160 108.800 0.012 0.000 2.561 50 G HA2 0.431 4.391 3.960 -0.000 0.000 0.208 50 G HA3 0.431 4.391 3.960 -0.000 0.000 0.208 50 G C 0.427 175.332 174.900 0.009 0.000 1.510 50 G CA 0.385 45.491 45.100 0.010 0.000 0.941 50 G HN 0.816 nan 8.290 nan 0.000 0.478 51 E N -0.821 119.384 120.200 0.009 0.000 2.428 51 E HA 0.418 4.768 4.350 -0.000 0.000 0.311 51 E C -0.146 176.458 176.600 0.007 0.000 1.077 51 E CA -0.170 56.235 56.400 0.007 0.000 0.657 51 E CB -0.740 28.964 29.700 0.006 0.000 1.268 51 E HN 0.231 nan 8.360 nan 0.000 0.407 52 E N -0.602 119.603 120.200 0.008 0.000 2.665 52 E HA 0.388 4.738 4.350 -0.000 0.000 0.225 52 E C 1.138 177.744 176.600 0.009 0.000 0.922 52 E CA 0.623 57.027 56.400 0.008 0.000 1.242 52 E CB 1.227 30.932 29.700 0.008 0.000 1.197 52 E HN 1.681 nan 8.360 nan 0.000 0.581 53 G N 2.305 111.111 108.800 0.010 0.000 2.642 53 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.231 53 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.231 53 G C 0.065 174.974 174.900 0.014 0.000 1.338 53 G CA -0.231 44.876 45.100 0.011 0.000 0.883 53 G HN -0.013 nan 8.290 nan 0.000 0.570 54 M N 0.985 120.595 119.600 0.016 0.000 2.251 54 M HA 0.201 4.681 4.480 -0.000 0.000 0.343 54 M C -1.762 174.551 176.300 0.021 0.000 1.245 54 M CA -1.180 54.132 55.300 0.020 0.000 1.061 54 M CB -0.883 31.730 32.600 0.021 0.000 1.723 54 M HN 0.301 nan 8.290 nan 0.000 0.449 55 P HA 0.009 nan 4.420 nan 0.000 0.264 55 P C 1.115 178.431 177.300 0.027 0.000 1.183 55 P CA -0.014 63.102 63.100 0.026 0.000 0.763 55 P CB 0.464 32.184 31.700 0.032 0.000 0.807 56 L N 2.917 124.154 121.223 0.022 0.000 1.956 56 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 56 L C 2.312 179.200 176.870 0.030 0.000 1.073 56 L CA 2.457 57.310 54.840 0.021 0.000 0.762 56 L CB -0.880 41.188 42.059 0.016 0.000 0.889 56 L HN 0.399 nan 8.230 nan 0.000 0.433 57 S N -1.352 114.367 115.700 0.032 0.000 2.389 57 S HA -0.282 4.187 4.470 -0.000 0.000 0.231 57 S C 1.914 176.548 174.600 0.056 0.000 1.052 57 S CA 2.359 60.583 58.200 0.040 0.000 1.053 57 S CB -0.471 62.750 63.200 0.034 0.000 0.886 57 S HN 0.679 nan 8.310 nan 0.000 0.456 58 T N 1.539 116.127 114.554 0.056 0.000 2.770 58 T HA 0.131 4.481 4.350 -0.000 0.000 0.263 58 T C 1.706 176.447 174.700 0.068 0.000 1.039 58 T CA 1.232 63.375 62.100 0.072 0.000 1.142 58 T CB -0.284 68.624 68.868 0.067 0.000 0.868 58 T HN 0.405 nan 8.240 nan 0.000 0.435 59 I N 0.784 121.383 120.570 0.049 0.000 2.127 59 I HA -0.225 3.945 4.170 -0.000 0.000 0.241 59 I C 2.784 178.928 176.117 0.044 0.000 1.075 59 I CA 1.498 62.822 61.300 0.040 0.000 1.334 59 I CB -0.393 37.623 38.000 0.027 0.000 1.040 59 I HN 0.197 nan 8.210 nan 0.000 0.405 60 R N 1.170 121.697 120.500 0.046 0.000 2.097 60 R HA -0.278 4.062 4.340 -0.000 0.000 0.236 60 R C 2.330 178.676 176.300 0.076 0.000 1.135 60 R CA 2.351 58.482 56.100 0.051 0.000 0.934 60 R CB -0.463 29.866 30.300 0.049 0.000 0.846 60 R HN 0.383 nan 8.270 nan 0.000 0.431 61 E N -0.105 120.156 120.200 0.101 0.000 2.097 61 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 61 E C 1.874 178.555 176.600 0.135 0.000 1.000 61 E CA 1.851 58.341 56.400 0.150 0.000 0.804 61 E CB 0.025 29.827 29.700 0.170 0.000 0.740 61 E HN 0.317 nan 8.360 nan 0.000 0.454 62 V N 1.203 121.186 119.914 0.115 0.000 2.358 62 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 62 V C 2.528 178.658 176.094 0.061 0.000 1.047 62 V CA 1.736 64.091 62.300 0.091 0.000 1.035 62 V CB -0.752 31.108 31.823 0.062 0.000 0.658 62 V HN 0.461 nan 8.190 nan 0.000 0.452 63 A N -0.277 122.575 122.820 0.053 0.000 1.933 63 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 63 A C 2.370 179.988 177.584 0.056 0.000 1.175 63 A CA 2.119 54.179 52.037 0.040 0.000 0.628 63 A CB -0.584 18.424 19.000 0.015 0.000 0.814 63 A HN 0.352 nan 8.150 nan 0.000 0.444 64 V N -0.035 119.910 119.914 0.052 0.000 2.323 64 V HA -0.200 3.920 4.120 -0.000 0.000 0.244 64 V C 2.539 178.635 176.094 0.003 0.000 1.041 64 V CA 1.710 64.042 62.300 0.054 0.000 1.025 64 V CB -0.725 31.138 31.823 0.068 0.000 0.656 64 V HN 0.555 nan 8.190 nan 0.000 0.451 65 L N -0.594 120.589 121.223 -0.067 0.000 2.046 65 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 65 L C 2.900 179.767 176.870 -0.004 0.000 1.077 65 L CA 1.350 56.119 54.840 -0.117 0.000 0.747 65 L CB -0.593 41.418 42.059 -0.079 0.000 0.896 65 L HN 0.241 nan 8.230 nan 0.000 0.432 66 R N -0.910 119.615 120.500 0.042 0.000 2.096 66 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 66 R C 2.112 178.472 176.300 0.100 0.000 1.127 66 R CA 1.180 57.317 56.100 0.063 0.000 0.968 66 R CB -1.008 29.330 30.300 0.064 0.000 0.861 66 R HN 0.537 nan 8.270 nan 0.000 0.440 67 H N 0.197 119.273 119.070 0.010 0.000 2.423 67 H HA 0.047 4.603 4.556 -0.000 0.000 0.297 67 H C 1.423 176.786 175.328 0.059 0.000 1.075 67 H CA 0.945 57.008 56.048 0.025 0.000 1.342 67 H CB 0.343 30.116 29.762 0.018 0.000 1.395 67 H HN 0.084 nan 8.280 nan 0.000 0.530 68 L N 0.892 122.146 121.223 0.051 0.000 2.640 68 L HA 0.028 4.368 4.340 -0.000 0.000 0.230 68 L C 2.222 179.241 176.870 0.248 0.000 1.123 68 L CA 0.150 55.075 54.840 0.140 0.000 0.900 68 L CB 0.051 42.157 42.059 0.077 0.000 1.146 68 L HN 0.352 nan 8.230 nan 0.000 0.484 69 E N 0.108 120.368 120.200 0.101 0.000 2.204 69 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 69 E C 1.866 178.491 176.600 0.043 0.000 0.989 69 E CA 1.645 58.093 56.400 0.080 0.000 0.824 69 E CB -0.318 29.412 29.700 0.049 0.000 0.756 69 E HN 0.330 nan 8.360 nan 0.000 0.477 70 T N -1.545 112.977 114.554 -0.053 0.000 3.113 70 T HA -0.044 4.306 4.350 -0.000 0.000 0.263 70 T C 1.064 175.600 174.700 -0.273 0.000 1.143 70 T CA 0.370 62.364 62.100 -0.178 0.000 1.090 70 T CB -0.449 68.260 68.868 -0.265 0.000 0.922 70 T HN 0.211 nan 8.240 nan 0.000 0.521 71 F N 1.455 121.418 119.950 0.022 0.000 2.416 71 F HA 0.332 4.859 4.527 -0.000 0.000 0.296 71 F C 1.328 177.093 175.800 -0.057 0.000 1.099 71 F CA 0.256 58.274 58.000 0.030 0.000 1.427 71 F CB -0.273 38.839 39.000 0.187 0.000 1.079 71 F HN 0.269 nan 8.300 nan 0.000 0.536 72 E N -0.417 119.853 120.200 0.117 0.000 2.476 72 E HA -0.290 4.060 4.350 -0.000 0.000 0.251 72 E C 0.032 176.607 176.600 -0.041 0.000 1.130 72 E CA 0.110 56.531 56.400 0.034 0.000 0.736 72 E CB -2.067 27.638 29.700 0.007 0.000 1.298 72 E HN 0.365 nan 8.360 nan 0.000 0.400 73 H N 1.088 120.029 119.070 -0.215 0.000 3.070 73 H HA -0.009 4.547 4.556 -0.000 0.000 0.313 73 H C -1.148 174.044 175.328 -0.226 0.000 0.997 73 H CA -0.787 55.006 56.048 -0.426 0.000 1.438 73 H CB 1.009 30.174 29.762 -0.995 0.000 1.455 73 H HN 0.056 nan 8.280 nan 0.000 0.575 74 P HA -0.090 nan 4.420 nan 0.000 0.223 74 P C 0.285 177.631 177.300 0.077 0.000 1.151 74 P CA 0.860 63.933 63.100 -0.046 0.000 0.787 74 P CB 0.590 32.208 31.700 -0.137 0.000 0.788 75 N N -0.200 118.662 118.700 0.270 0.000 2.273 75 N HA 0.147 4.887 4.740 -0.000 0.000 0.231 75 N C -0.319 175.201 175.510 0.016 0.000 1.134 75 N CA 0.101 53.204 53.050 0.089 0.000 0.856 75 N CB 1.265 39.781 38.487 0.047 0.000 1.068 75 N HN 0.062 nan 8.380 nan 0.000 0.510 76 V N 0.331 120.277 119.914 0.053 0.000 2.789 76 V HA 0.300 4.420 4.120 -0.000 0.000 0.311 76 V C 0.415 176.541 176.094 0.054 0.000 1.073 76 V CA -1.014 61.327 62.300 0.068 0.000 0.921 76 V CB 2.776 34.638 31.823 0.065 0.000 1.009 76 V HN -0.195 nan 8.190 nan 0.000 0.426 77 V N 3.660 123.619 119.914 0.075 0.000 3.096 77 V HA 0.648 4.768 4.120 -0.000 0.000 0.306 77 V C 0.672 176.769 176.094 0.005 0.000 1.088 77 V CA 0.428 62.742 62.300 0.023 0.000 1.129 77 V CB 1.398 33.216 31.823 -0.009 0.000 1.014 77 V HN 1.184 nan 8.190 nan 0.000 0.486 78 R N 4.851 125.342 120.500 -0.015 0.000 2.494 78 R HA 0.752 5.092 4.340 -0.000 0.000 0.305 78 R C -1.027 175.190 176.300 -0.137 0.000 0.959 78 R CA -0.456 55.604 56.100 -0.067 0.000 0.864 78 R CB 1.309 31.566 30.300 -0.071 0.000 1.159 78 R HN 0.916 nan 8.270 nan 0.000 0.446 79 L N 2.472 123.649 121.223 -0.077 0.000 2.282 79 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 79 L C -0.266 176.452 176.870 -0.253 0.000 1.033 79 L CA -0.240 54.438 54.840 -0.270 0.000 0.807 79 L CB 1.090 43.037 42.059 -0.186 0.000 1.209 79 L HN 0.687 nan 8.230 nan 0.000 0.423 80 F N 1.533 121.417 119.950 -0.111 0.000 2.446 80 F HA 0.356 4.883 4.527 -0.000 0.000 0.292 80 F C 0.626 176.380 175.800 -0.077 0.000 1.096 80 F CA -0.219 57.749 58.000 -0.053 0.000 1.438 80 F CB -0.134 38.865 39.000 -0.002 0.000 1.107 80 F HN 0.527 nan 8.300 nan 0.000 0.546 81 D N -1.858 118.546 120.400 0.006 0.000 2.648 81 D HA 0.474 5.114 4.640 -0.000 0.000 0.244 81 D C -1.638 174.603 176.300 -0.100 0.000 1.244 81 D CA -0.256 53.739 54.000 -0.008 0.000 0.772 81 D CB 2.375 43.218 40.800 0.071 0.000 1.379 81 D HN -0.289 nan 8.370 nan 0.000 0.428 82 V N 2.403 122.288 119.914 -0.048 0.000 2.409 82 V HA 0.425 4.545 4.120 -0.000 0.000 0.290 82 V C 1.610 177.699 176.094 -0.008 0.000 1.017 82 V CA -0.473 61.799 62.300 -0.047 0.000 0.841 82 V CB 0.602 32.404 31.823 -0.035 0.000 1.003 82 V HN 1.035 nan 8.190 nan 0.000 0.426 83 C N 2.669 121.967 119.300 -0.003 0.000 2.496 83 C HA 0.147 4.607 4.460 -0.000 0.000 0.281 83 C C 1.563 176.565 174.990 0.020 0.000 1.250 83 C CA 1.740 60.772 59.018 0.022 0.000 1.717 83 C CB -0.365 27.395 27.740 0.032 0.000 2.082 83 C HN 1.122 nan 8.230 nan 0.000 0.472 84 T N -0.283 114.281 114.554 0.016 0.000 0.646 84 T HA -0.009 4.341 4.350 -0.000 0.000 0.762 84 T C -0.589 174.123 174.700 0.020 0.000 0.991 84 T CA 0.751 62.862 62.100 0.018 0.000 4.018 84 T CB -0.799 68.078 68.868 0.015 0.000 2.269 84 T HN 1.512 nan 8.240 nan 0.000 0.391 85 V N 6.868 126.794 119.914 0.020 0.000 2.357 85 V HA 0.444 4.564 4.120 -0.000 0.000 0.281 85 V C 0.576 176.680 176.094 0.017 0.000 1.015 85 V CA -0.801 61.510 62.300 0.019 0.000 0.827 85 V CB 1.853 33.688 31.823 0.021 0.000 1.018 85 V HN 1.000 nan 8.190 nan 0.000 0.432 86 S N 3.751 119.460 115.700 0.015 0.000 2.549 86 S HA 0.596 5.066 4.470 -0.000 0.000 0.283 86 S C 0.642 175.250 174.600 0.013 0.000 1.320 86 S CA -0.233 57.976 58.200 0.014 0.000 1.058 86 S CB 0.587 63.794 63.200 0.012 0.000 0.882 86 S HN 0.983 nan 8.310 nan 0.000 0.498 87 R N 0.554 121.062 120.500 0.013 0.000 2.437 87 R HA 0.715 5.055 4.340 -0.000 0.000 0.310 87 R C 0.832 177.138 176.300 0.010 0.000 0.955 87 R CA -0.159 55.948 56.100 0.011 0.000 0.851 87 R CB -0.513 29.795 30.300 0.012 0.000 1.161 87 R HN 0.886 nan 8.270 nan 0.000 0.446 88 T N -0.828 113.731 114.554 0.009 0.000 3.081 88 T HA 0.058 4.408 4.350 -0.000 0.000 0.255 88 T C 0.973 175.678 174.700 0.008 0.000 1.113 88 T CA 1.276 63.381 62.100 0.008 0.000 1.082 88 T CB 0.196 69.068 68.868 0.007 0.000 0.939 88 T HN 0.596 nan 8.240 nan 0.000 0.506 89 D N 0.379 120.784 120.400 0.008 0.000 2.346 89 D HA 0.309 4.949 4.640 -0.000 0.000 0.206 89 D C 1.347 177.652 176.300 0.009 0.000 1.001 89 D CA 0.729 54.734 54.000 0.008 0.000 0.871 89 D CB 0.318 41.123 40.800 0.008 0.000 0.943 89 D HN 0.649 nan 8.370 nan 0.000 0.518 90 R N 0.759 121.265 120.500 0.010 0.000 2.909 90 R HA 0.428 4.768 4.340 -0.000 0.000 0.262 90 R C -0.484 175.824 176.300 0.013 0.000 1.095 90 R CA -0.621 55.486 56.100 0.012 0.000 0.965 90 R CB 0.040 30.347 30.300 0.013 0.000 1.300 90 R HN 0.191 nan 8.270 nan 0.000 0.442 91 E N 0.295 120.504 120.200 0.015 0.000 2.391 91 E HA 0.491 4.841 4.350 -0.000 0.000 0.255 91 E C 0.466 177.076 176.600 0.017 0.000 1.187 91 E CA 0.183 56.593 56.400 0.016 0.000 0.941 91 E CB 0.382 30.093 29.700 0.018 0.000 1.010 91 E HN 0.997 nan 8.360 nan 0.000 0.458 92 T N -0.423 114.142 114.554 0.018 0.000 2.813 92 T HA 0.505 4.855 4.350 -0.000 0.000 0.297 92 T C 0.163 174.877 174.700 0.023 0.000 1.036 92 T CA 0.304 62.416 62.100 0.020 0.000 1.044 92 T CB 0.389 69.269 68.868 0.019 0.000 0.993 92 T HN 0.703 nan 8.240 nan 0.000 0.535 93 K N 0.992 121.407 120.400 0.025 0.000 2.508 93 K HA 0.800 5.120 4.320 -0.000 0.000 0.260 93 K C -1.387 175.231 176.600 0.030 0.000 0.949 93 K CA -0.682 55.623 56.287 0.030 0.000 0.834 93 K CB 1.275 33.794 32.500 0.031 0.000 1.365 93 K HN 0.705 nan 8.250 nan 0.000 0.437 94 L N 1.588 122.833 121.223 0.036 0.000 2.346 94 L HA 0.805 5.145 4.340 -0.000 0.000 0.276 94 L C 0.726 177.615 176.870 0.031 0.000 1.006 94 L CA -0.965 53.894 54.840 0.031 0.000 0.817 94 L CB 2.334 44.414 42.059 0.034 0.000 1.272 94 L HN 1.070 nan 8.230 nan 0.000 0.421 95 T N 2.978 117.539 114.554 0.013 0.000 2.756 95 T HA 0.579 4.929 4.350 -0.000 0.000 0.290 95 T C -0.701 173.972 174.700 -0.044 0.000 0.985 95 T CA -0.420 61.673 62.100 -0.011 0.000 0.955 95 T CB 0.499 69.349 68.868 -0.030 0.000 0.930 95 T HN 0.174 nan 8.240 nan 0.000 0.451 96 L N 4.632 125.828 121.223 -0.045 0.000 2.287 96 L HA 0.634 4.974 4.340 -0.000 0.000 0.287 96 L C -0.029 176.676 176.870 -0.276 0.000 1.022 96 L CA -1.017 53.732 54.840 -0.151 0.000 0.814 96 L CB 1.638 43.699 42.059 0.003 0.000 1.217 96 L HN 0.551 nan 8.230 nan 0.000 0.420 97 V N 3.983 123.614 119.914 -0.471 0.000 2.378 97 V HA 0.665 4.785 4.120 -0.000 0.000 0.288 97 V C -0.891 174.888 176.094 -0.524 0.000 1.016 97 V CA -0.233 61.866 62.300 -0.334 0.000 0.840 97 V CB 0.938 32.662 31.823 -0.165 0.000 0.994 97 V HN 0.515 nan 8.190 nan 0.000 0.431 98 F N 3.093 122.979 119.950 -0.106 0.000 2.639 98 F HA 0.600 5.127 4.527 -0.000 0.000 0.339 98 F C 0.548 176.149 175.800 -0.331 0.000 1.071 98 F CA -0.885 56.916 58.000 -0.332 0.000 0.994 98 F CB 1.354 40.249 39.000 -0.175 0.000 1.341 98 F HN 0.727 nan 8.300 nan 0.000 0.498 99 E N 0.584 120.584 120.200 -0.334 0.000 2.414 99 E HA -0.007 4.342 4.350 -0.000 0.000 0.263 99 E C -0.621 176.097 176.600 0.197 0.000 1.000 99 E CA -0.364 56.072 56.400 0.061 0.000 0.914 99 E CB 0.666 30.407 29.700 0.069 0.000 0.948 99 E HN 0.624 nan 8.360 nan 0.000 0.444 100 H N 2.838 122.031 119.070 0.205 0.000 2.582 100 H HA 0.299 4.855 4.556 -0.000 0.000 0.345 100 H C -1.113 174.281 175.328 0.111 0.000 1.104 100 H CA -0.610 55.526 56.048 0.147 0.000 1.390 100 H CB 1.153 31.025 29.762 0.183 0.000 1.461 100 H HN 0.341 nan 8.280 nan 0.000 0.551 101 V N 4.629 124.162 119.914 -0.636 0.000 2.823 101 V HA -0.031 4.089 4.120 -0.000 0.000 0.312 101 V C 0.803 176.482 176.094 -0.692 0.000 1.072 101 V CA -0.617 61.389 62.300 -0.489 0.000 0.937 101 V CB 1.846 33.540 31.823 -0.214 0.000 1.013 101 V HN 0.890 nan 8.190 nan 0.000 0.430 102 D N 2.019 122.198 120.400 -0.368 0.000 2.117 102 D HA -0.079 4.560 4.640 -0.000 0.000 0.197 102 D C 0.670 176.912 176.300 -0.096 0.000 0.987 102 D CA 1.809 55.697 54.000 -0.185 0.000 0.829 102 D CB 0.437 41.204 40.800 -0.055 0.000 0.961 102 D HN 0.778 nan 8.370 nan 0.000 0.460 103 Q N -1.032 118.707 119.800 -0.102 0.000 2.685 103 Q HA 0.319 4.659 4.340 -0.000 0.000 0.301 103 Q C -1.599 174.366 176.000 -0.059 0.000 0.924 103 Q CA -1.093 54.683 55.803 -0.044 0.000 0.755 103 Q CB 1.236 29.977 28.738 0.004 0.000 1.470 103 Q HN 0.035 nan 8.270 nan 0.000 0.434 104 D N 0.235 120.618 120.400 -0.027 0.000 2.487 104 D HA 0.179 4.819 4.640 -0.000 0.000 0.262 104 D C 0.612 176.924 176.300 0.019 0.000 1.130 104 D CA -0.829 53.151 54.000 -0.033 0.000 1.038 104 D CB 0.942 41.715 40.800 -0.044 0.000 1.142 104 D HN 0.517 nan 8.370 nan 0.000 0.575 105 L N -0.051 121.179 121.223 0.011 0.000 2.083 105 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 105 L C 2.201 179.117 176.870 0.076 0.000 1.083 105 L CA 1.932 56.823 54.840 0.085 0.000 0.752 105 L CB -0.823 41.251 42.059 0.026 0.000 0.899 105 L HN 0.579 nan 8.230 nan 0.000 0.433 106 T N -1.211 113.347 114.554 0.007 0.000 2.555 106 T HA -0.236 4.114 4.350 -0.000 0.000 0.264 106 T C 1.745 176.442 174.700 -0.005 0.000 1.083 106 T CA 2.347 64.436 62.100 -0.017 0.000 1.179 106 T CB -0.434 68.409 68.868 -0.042 0.000 0.863 106 T HN 0.424 nan 8.240 nan 0.000 0.412 107 T N 0.804 115.365 114.554 0.013 0.000 2.737 107 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 107 T C 1.625 176.359 174.700 0.058 0.000 1.040 107 T CA 1.627 63.741 62.100 0.023 0.000 1.142 107 T CB -0.513 68.371 68.868 0.027 0.000 0.861 107 T HN 0.480 nan 8.240 nan 0.000 0.456 108 Y N 1.719 121.999 120.300 -0.034 0.000 2.181 108 Y HA -0.023 4.527 4.550 -0.000 0.000 0.288 108 Y C 1.926 177.810 175.900 -0.027 0.000 1.146 108 Y CA 0.934 59.017 58.100 -0.029 0.000 1.164 108 Y CB -0.657 37.783 38.460 -0.033 0.000 0.982 108 Y HN 0.158 nan 8.280 nan 0.000 0.515 109 L N 0.014 121.068 121.223 -0.282 0.000 2.201 109 L HA -0.163 4.176 4.340 -0.000 0.000 0.212 109 L C 2.054 178.793 176.870 -0.217 0.000 1.105 109 L CA 1.577 56.218 54.840 -0.331 0.000 0.775 109 L CB -0.500 41.464 42.059 -0.158 0.000 0.913 109 L HN 0.209 nan 8.230 nan 0.000 0.440 110 D N 0.402 120.723 120.400 -0.131 0.000 2.213 110 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 110 D C 2.192 178.445 176.300 -0.079 0.000 0.961 110 D CA 1.464 55.413 54.000 -0.084 0.000 0.853 110 D CB 0.417 41.188 40.800 -0.048 0.000 0.967 110 D HN 0.173 nan 8.370 nan 0.000 0.496 111 K N 0.141 120.492 120.400 -0.081 0.000 2.284 111 K HA 0.216 4.536 4.320 -0.000 0.000 0.198 111 K C 1.143 177.703 176.600 -0.066 0.000 1.048 111 K CA 0.460 56.723 56.287 -0.040 0.000 0.987 111 K CB -0.731 31.783 32.500 0.023 0.000 0.800 111 K HN 0.097 nan 8.250 nan 0.000 0.486 112 V N 3.253 123.063 119.914 -0.174 0.000 2.557 112 V HA 0.140 4.260 4.120 -0.000 0.000 0.301 112 V C -2.366 173.669 176.094 -0.098 0.000 1.026 112 V CA -1.812 60.382 62.300 -0.176 0.000 1.137 112 V CB 0.803 32.382 31.823 -0.407 0.000 0.917 112 V HN 0.431 nan 8.190 nan 0.000 0.484 113 P HA 0.088 nan 4.420 nan 0.000 0.269 113 P C -0.494 176.783 177.300 -0.038 0.000 1.217 113 P CA -0.068 63.014 63.100 -0.030 0.000 0.783 113 P CB 0.305 32.000 31.700 -0.008 0.000 0.898 114 E N 1.941 122.123 120.200 -0.029 0.000 2.398 114 E HA 0.109 4.459 4.350 -0.000 0.000 0.263 114 E C -1.754 174.836 176.600 -0.018 0.000 1.046 114 E CA -1.171 55.214 56.400 -0.026 0.000 0.908 114 E CB -0.559 29.129 29.700 -0.019 0.000 0.963 114 E HN 0.361 nan 8.360 nan 0.000 0.431 115 P HA 0.240 nan 4.420 nan 0.000 0.219 115 P C 0.312 177.595 177.300 -0.029 0.000 1.847 115 P CA -0.070 63.019 63.100 -0.018 0.000 1.059 115 P CB 0.220 31.915 31.700 -0.007 0.000 1.900 116 G N 1.224 109.995 108.800 -0.049 0.000 2.698 116 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.233 116 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.233 116 G C -0.259 174.592 174.900 -0.082 0.000 1.352 116 G CA -0.432 44.619 45.100 -0.081 0.000 0.879 116 G HN 0.659 nan 8.290 nan 0.000 0.567 117 V N -0.922 118.924 119.914 -0.112 0.000 2.637 117 V HA 0.575 4.695 4.120 -0.000 0.000 0.296 117 V C -1.266 174.804 176.094 -0.041 0.000 1.046 117 V CA -0.982 61.277 62.300 -0.069 0.000 1.066 117 V CB 0.753 32.539 31.823 -0.061 0.000 0.968 117 V HN 0.864 nan 8.190 nan 0.000 0.483 118 P HA 0.109 nan 4.420 nan 0.000 0.265 118 P C 1.248 178.540 177.300 -0.014 0.000 1.193 118 P CA 0.497 63.597 63.100 -0.000 0.000 0.765 118 P CB 0.754 32.464 31.700 0.017 0.000 0.823 119 T N -0.601 113.948 114.554 -0.008 0.000 2.737 119 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 119 T C 1.435 176.146 174.700 0.019 0.000 1.040 119 T CA 1.164 63.265 62.100 0.002 0.000 1.142 119 T CB -0.527 68.388 68.868 0.078 0.000 0.861 119 T HN 0.297 nan 8.240 nan 0.000 0.456 120 E N 0.876 121.084 120.200 0.013 0.000 2.204 120 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 120 E C 2.420 179.030 176.600 0.016 0.000 0.989 120 E CA 1.267 57.668 56.400 0.003 0.000 0.824 120 E CB -0.555 29.141 29.700 -0.006 0.000 0.756 120 E HN 0.663 nan 8.360 nan 0.000 0.477 121 T N 1.417 115.986 114.554 0.025 0.000 2.770 121 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 121 T C 2.113 176.850 174.700 0.062 0.000 1.039 121 T CA 0.613 62.740 62.100 0.046 0.000 1.142 121 T CB -0.158 68.752 68.868 0.071 0.000 0.868 121 T HN 0.123 nan 8.240 nan 0.000 0.435 122 I N 1.057 121.643 120.570 0.026 0.000 2.145 122 I HA -0.306 3.864 4.170 -0.000 0.000 0.244 122 I C 2.684 178.906 176.117 0.175 0.000 1.075 122 I CA 1.615 62.923 61.300 0.014 0.000 1.332 122 I CB -0.345 37.510 38.000 -0.242 0.000 1.033 122 I HN 0.240 nan 8.210 nan 0.000 0.410 123 K N 0.449 120.952 120.400 0.173 0.000 2.057 123 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 123 K C 1.976 178.743 176.600 0.278 0.000 1.049 123 K CA 1.931 58.332 56.287 0.190 0.000 0.931 123 K CB -0.152 32.285 32.500 -0.105 0.000 0.714 123 K HN 0.368 nan 8.250 nan 0.000 0.440 124 D N 0.360 120.860 120.400 0.167 0.000 2.103 124 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 124 D C 1.915 178.331 176.300 0.193 0.000 0.978 124 D CA 1.137 55.237 54.000 0.167 0.000 0.829 124 D CB 0.075 40.919 40.800 0.073 0.000 0.981 124 D HN 0.206 nan 8.370 nan 0.000 0.464 125 M N -0.180 119.500 119.600 0.133 0.000 2.080 125 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 125 M C 2.448 178.810 176.300 0.103 0.000 1.068 125 M CA 1.096 56.450 55.300 0.089 0.000 1.109 125 M CB -0.615 32.030 32.600 0.075 0.000 1.342 125 M HN 0.100 nan 8.290 nan 0.000 0.405 126 M N -0.064 119.641 119.600 0.176 0.000 2.082 126 M HA -0.197 4.283 4.480 -0.000 0.000 0.258 126 M C 2.238 178.638 176.300 0.167 0.000 1.069 126 M CA 1.807 57.211 55.300 0.173 0.000 1.102 126 M CB -1.421 31.338 32.600 0.265 0.000 1.336 126 M HN 0.203 nan 8.290 nan 0.000 0.404 127 F N 1.452 121.456 119.950 0.091 0.000 2.026 127 F HA -0.289 4.237 4.527 -0.000 0.000 0.296 127 F C 2.489 178.181 175.800 -0.180 0.000 1.133 127 F CA 2.057 59.921 58.000 -0.227 0.000 1.188 127 F CB -0.766 38.126 39.000 -0.181 0.000 0.968 127 F HN 0.261 nan 8.300 nan 0.000 0.476 128 Q N 0.227 119.975 119.800 -0.087 0.000 2.096 128 Q HA -0.292 4.048 4.340 -0.000 0.000 0.208 128 Q C 2.357 178.236 176.000 -0.201 0.000 0.993 128 Q CA 2.319 58.029 55.803 -0.156 0.000 0.862 128 Q CB -0.783 27.945 28.738 -0.017 0.000 0.915 128 Q HN 0.554 nan 8.270 nan 0.000 0.416 129 L N 0.511 121.647 121.223 -0.145 0.000 1.971 129 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 129 L C 2.296 179.040 176.870 -0.210 0.000 1.072 129 L CA 1.377 56.124 54.840 -0.155 0.000 0.758 129 L CB -0.257 41.739 42.059 -0.107 0.000 0.889 129 L HN 0.238 nan 8.230 nan 0.000 0.433 130 L N -0.883 120.196 121.223 -0.239 0.000 2.042 130 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 130 L C 2.778 179.459 176.870 -0.316 0.000 1.076 130 L CA 1.408 56.090 54.840 -0.263 0.000 0.749 130 L CB -0.459 41.438 42.059 -0.270 0.000 0.893 130 L HN 0.280 nan 8.230 nan 0.000 0.432 131 R N -0.074 120.160 120.500 -0.444 0.000 2.083 131 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 131 R C 2.273 178.464 176.300 -0.182 0.000 1.137 131 R CA 1.637 57.512 56.100 -0.375 0.000 0.951 131 R CB -0.602 29.372 30.300 -0.544 0.000 0.851 131 R HN 0.406 nan 8.270 nan 0.000 0.434 132 G N 0.580 109.245 108.800 -0.226 0.000 2.422 132 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 132 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 132 G C 1.245 175.990 174.900 -0.258 0.000 1.146 132 G CA 0.481 45.358 45.100 -0.371 0.000 0.769 132 G HN 0.209 nan 8.290 nan 0.000 0.547 133 L N 0.855 121.919 121.223 -0.265 0.000 2.027 133 L HA 0.014 4.354 4.340 -0.000 0.000 0.206 133 L C 2.398 179.005 176.870 -0.439 0.000 1.074 133 L CA 2.168 56.777 54.840 -0.385 0.000 0.745 133 L CB -0.665 41.167 42.059 -0.378 0.000 0.898 133 L HN 0.264 nan 8.230 nan 0.000 0.433 134 D N -1.325 118.935 120.400 -0.234 0.000 2.126 134 D HA -0.337 4.303 4.640 -0.000 0.000 0.190 134 D C 2.126 178.414 176.300 -0.019 0.000 1.001 134 D CA 1.740 55.692 54.000 -0.079 0.000 0.841 134 D CB -0.285 40.522 40.800 0.012 0.000 0.949 134 D HN 0.260 nan 8.370 nan 0.000 0.446 135 F N 0.427 120.289 119.950 -0.148 0.000 2.015 135 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 135 F C 2.119 177.900 175.800 -0.031 0.000 1.141 135 F CA 1.365 59.307 58.000 -0.095 0.000 1.192 135 F CB -1.019 37.829 39.000 -0.253 0.000 0.957 135 F HN 0.073 nan 8.300 nan 0.000 0.491 136 L N 0.530 121.642 121.223 -0.185 0.000 2.021 136 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 136 L C 2.619 179.473 176.870 -0.027 0.000 1.074 136 L CA 2.386 57.129 54.840 -0.161 0.000 0.760 136 L CB -1.379 40.678 42.059 -0.004 0.000 0.889 136 L HN 0.367 nan 8.230 nan 0.000 0.433 137 H N -2.054 116.965 119.070 -0.086 0.000 2.389 137 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 137 H C 2.216 177.464 175.328 -0.133 0.000 1.081 137 H CA 1.007 57.004 56.048 -0.086 0.000 1.345 137 H CB 0.022 29.745 29.762 -0.064 0.000 1.393 137 H HN 0.464 nan 8.280 nan 0.000 0.520 138 S N 0.165 115.818 115.700 -0.078 0.000 2.555 138 S HA -0.122 4.348 4.470 -0.000 0.000 0.230 138 S C 0.940 175.281 174.600 -0.432 0.000 0.978 138 S CA 0.853 58.908 58.200 -0.241 0.000 0.934 138 S CB -0.276 62.750 63.200 -0.291 0.000 0.766 138 S HN 0.517 nan 8.310 nan 0.000 0.533 139 H N 0.745 119.670 119.070 -0.241 0.000 2.505 139 H HA 0.472 5.028 4.556 -0.000 0.000 0.286 139 H C 0.356 175.640 175.328 -0.074 0.000 1.072 139 H CA -0.412 55.509 56.048 -0.211 0.000 1.141 139 H CB 0.222 29.748 29.762 -0.394 0.000 1.550 139 H HN 0.256 nan 8.280 nan 0.000 0.547 140 R N -0.870 119.646 120.500 0.026 0.000 3.936 140 R HA -0.124 4.216 4.340 -0.000 0.000 0.366 140 R C -0.928 175.433 176.300 0.102 0.000 1.158 140 R CA 0.497 56.631 56.100 0.057 0.000 0.969 140 R CB -2.122 28.221 30.300 0.071 0.000 1.504 140 R HN 0.041 nan 8.270 nan 0.000 0.538 141 V N 1.363 121.342 119.914 0.109 0.000 2.439 141 V HA 0.407 4.527 4.120 -0.000 0.000 0.282 141 V C 0.650 176.846 176.094 0.170 0.000 1.039 141 V CA -0.555 61.836 62.300 0.151 0.000 0.913 141 V CB 1.902 33.823 31.823 0.163 0.000 0.983 141 V HN -0.028 nan 8.190 nan 0.000 0.460 142 V N 4.106 124.087 119.914 0.112 0.000 2.417 142 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 142 V C -0.013 176.167 176.094 0.144 0.000 1.024 142 V CA -0.644 61.692 62.300 0.060 0.000 0.861 142 V CB 1.426 33.072 31.823 -0.296 0.000 0.985 142 V HN 0.911 nan 8.190 nan 0.000 0.436 143 H N 6.055 125.168 119.070 0.071 0.000 2.741 143 H HA 0.342 4.898 4.556 -0.000 0.000 0.261 143 H C 0.509 175.813 175.328 -0.041 0.000 1.365 143 H CA -0.504 55.517 56.048 -0.044 0.000 1.266 143 H CB 0.427 30.061 29.762 -0.214 0.000 1.485 143 H HN 0.609 nan 8.280 nan 0.000 0.529 144 R N 2.561 123.021 120.500 -0.066 0.000 2.788 144 R HA 0.043 4.383 4.340 -0.000 0.000 0.264 144 R C -0.291 175.993 176.300 -0.026 0.000 1.267 144 R CA 0.069 56.177 56.100 0.013 0.000 1.213 144 R CB 0.154 30.498 30.300 0.073 0.000 1.256 144 R HN 0.304 nan 8.270 nan 0.000 0.556 145 D N 0.344 120.712 120.400 -0.053 0.000 2.940 145 D HA 0.094 4.734 4.640 -0.000 0.000 0.366 145 D C -0.755 175.624 176.300 0.131 0.000 1.446 145 D CA -0.221 53.765 54.000 -0.023 0.000 0.780 145 D CB 0.337 41.039 40.800 -0.164 0.000 1.206 145 D HN 0.071 nan 8.370 nan 0.000 0.454 146 L N 2.409 123.727 121.223 0.158 0.000 2.407 146 L HA 0.238 4.578 4.340 -0.000 0.000 0.282 146 L C 0.315 177.107 176.870 -0.130 0.000 1.110 146 L CA 0.352 55.203 54.840 0.019 0.000 0.863 146 L CB 0.028 42.087 42.059 0.000 0.000 1.207 146 L HN 0.136 nan 8.230 nan 0.000 0.454 147 K N 2.905 123.167 120.400 -0.230 0.000 2.508 147 K HA 0.492 4.812 4.320 -0.000 0.000 0.260 147 K C -2.689 173.682 176.600 -0.382 0.000 0.949 147 K CA -1.857 54.119 56.287 -0.519 0.000 0.834 147 K CB 1.829 34.121 32.500 -0.345 0.000 1.365 147 K HN -0.121 nan 8.250 nan 0.000 0.437 148 P HA -0.245 nan 4.420 nan 0.000 0.218 148 P C 0.803 178.018 177.300 -0.142 0.000 1.152 148 P CA 1.667 64.637 63.100 -0.216 0.000 0.857 148 P CB 0.165 31.769 31.700 -0.161 0.000 0.787 149 Q N -1.801 117.918 119.800 -0.134 0.000 2.291 149 Q HA -0.075 4.265 4.340 -0.000 0.000 0.205 149 Q C 1.513 177.455 176.000 -0.097 0.000 0.970 149 Q CA 0.946 56.692 55.803 -0.094 0.000 0.876 149 Q CB -0.389 28.303 28.738 -0.077 0.000 0.935 149 Q HN 0.299 nan 8.270 nan 0.000 0.455 150 N N -0.307 118.324 118.700 -0.116 0.000 2.392 150 N HA 0.096 4.836 4.740 -0.000 0.000 0.177 150 N C -0.238 175.181 175.510 -0.151 0.000 1.066 150 N CA 0.362 53.342 53.050 -0.118 0.000 0.895 150 N CB 0.576 39.011 38.487 -0.087 0.000 0.988 150 N HN 0.195 nan 8.380 nan 0.000 0.457 151 I N 1.936 122.416 120.570 -0.151 0.000 2.352 151 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 151 I C -0.212 175.841 176.117 -0.107 0.000 1.036 151 I CA -0.203 61.012 61.300 -0.142 0.000 1.336 151 I CB 0.767 38.687 38.000 -0.135 0.000 1.407 151 I HN -0.235 nan 8.210 nan 0.000 0.497 152 L N 7.031 128.190 121.223 -0.107 0.000 2.317 152 L HA 0.584 4.924 4.340 -0.000 0.000 0.281 152 L C -0.557 176.248 176.870 -0.109 0.000 1.024 152 L CA -0.960 53.819 54.840 -0.102 0.000 0.810 152 L CB 1.879 43.875 42.059 -0.106 0.000 1.240 152 L HN 0.237 nan 8.230 nan 0.000 0.427 153 V N 1.819 121.657 119.914 -0.127 0.000 2.378 153 V HA 0.261 4.381 4.120 -0.000 0.000 0.288 153 V C 0.453 176.453 176.094 -0.157 0.000 1.016 153 V CA -0.284 61.913 62.300 -0.172 0.000 0.840 153 V CB 1.764 33.412 31.823 -0.293 0.000 0.994 153 V HN 0.819 nan 8.190 nan 0.000 0.431 154 T N 2.876 117.353 114.554 -0.129 0.000 2.732 154 T HA 0.093 4.443 4.350 -0.000 0.000 0.287 154 T C 1.514 176.158 174.700 -0.093 0.000 0.993 154 T CA 0.277 62.318 62.100 -0.097 0.000 0.966 154 T CB 1.258 70.090 68.868 -0.061 0.000 1.047 154 T HN 0.734 nan 8.240 nan 0.000 0.527 155 S N 0.494 116.164 115.700 -0.050 0.000 2.382 155 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 155 S C 2.124 176.701 174.600 -0.039 0.000 1.027 155 S CA 1.509 59.690 58.200 -0.031 0.000 0.991 155 S CB -0.372 62.835 63.200 0.011 0.000 0.823 155 S HN 0.831 nan 8.310 nan 0.000 0.469 156 S N 0.501 116.181 115.700 -0.035 0.000 2.660 156 S HA 0.272 4.742 4.470 -0.000 0.000 0.223 156 S C 1.198 175.763 174.600 -0.058 0.000 0.963 156 S CA 0.641 58.820 58.200 -0.034 0.000 0.932 156 S CB -0.406 62.782 63.200 -0.020 0.000 0.775 156 S HN 0.795 nan 8.310 nan 0.000 0.531 157 G N 0.586 109.327 108.800 -0.098 0.000 2.225 157 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 157 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 157 G C -0.341 174.494 174.900 -0.109 0.000 1.060 157 G CA 0.154 45.165 45.100 -0.148 0.000 0.833 157 G HN 0.659 nan 8.290 nan 0.000 0.498 158 Q N -0.752 118.995 119.800 -0.088 0.000 2.214 158 Q HA 0.611 4.951 4.340 -0.000 0.000 0.251 158 Q C 0.157 176.113 176.000 -0.073 0.000 0.936 158 Q CA -0.959 54.808 55.803 -0.060 0.000 0.894 158 Q CB 0.842 29.557 28.738 -0.038 0.000 1.252 158 Q HN 0.242 nan 8.270 nan 0.000 0.448 159 I N 3.401 123.937 120.570 -0.056 0.000 2.331 159 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 159 I C -0.288 175.796 176.117 -0.056 0.000 0.998 159 I CA -0.331 60.930 61.300 -0.066 0.000 1.267 159 I CB 1.055 39.017 38.000 -0.063 0.000 1.386 159 I HN 0.388 nan 8.210 nan 0.000 0.476 160 K N 7.277 127.636 120.400 -0.068 0.000 2.426 160 K HA 0.513 4.833 4.320 -0.000 0.000 0.254 160 K C -0.765 175.789 176.600 -0.078 0.000 0.936 160 K CA -0.780 55.477 56.287 -0.049 0.000 0.801 160 K CB 2.607 35.084 32.500 -0.039 0.000 1.139 160 K HN 0.446 nan 8.250 nan 0.000 0.424 161 L N 2.255 123.432 121.223 -0.076 0.000 2.410 161 L HA 0.332 4.672 4.340 -0.000 0.000 0.273 161 L C 0.627 177.470 176.870 -0.045 0.000 1.152 161 L CA -0.075 54.657 54.840 -0.181 0.000 0.855 161 L CB 0.744 42.621 42.059 -0.303 0.000 1.129 161 L HN 0.706 nan 8.230 nan 0.000 0.463 162 A N 2.024 124.754 122.820 -0.151 0.000 2.443 162 A HA 0.489 4.809 4.320 -0.000 0.000 0.278 162 A C -0.516 177.038 177.584 -0.049 0.000 1.252 162 A CA -0.506 51.505 52.037 -0.043 0.000 0.816 162 A CB 0.850 19.787 19.000 -0.104 0.000 1.369 162 A HN 0.740 nan 8.150 nan 0.000 0.446 163 D N -1.300 119.076 120.400 -0.040 0.000 3.514 163 D HA -0.171 4.469 4.640 -0.000 0.000 0.213 163 D C -0.708 175.567 176.300 -0.041 0.000 1.118 163 D CA 0.776 54.757 54.000 -0.031 0.000 1.071 163 D CB -0.751 40.013 40.800 -0.060 0.000 0.781 163 D HN 0.432 nan 8.370 nan 0.000 0.384 164 F N 0.697 120.640 119.950 -0.012 0.000 2.660 164 F HA 0.288 4.815 4.527 -0.000 0.000 0.297 164 F C 2.249 178.012 175.800 -0.062 0.000 1.132 164 F CA 0.157 58.143 58.000 -0.023 0.000 1.372 164 F CB 0.740 39.781 39.000 0.069 0.000 1.003 164 F HN 0.396 nan 8.300 nan 0.000 0.524 165 G N -0.581 108.239 108.800 0.033 0.000 2.848 165 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.208 165 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.208 165 G C 1.063 175.960 174.900 -0.005 0.000 1.152 165 G CA 0.446 45.568 45.100 0.036 0.000 0.789 165 G HN 0.327 nan 8.290 nan 0.000 0.531 166 L N 0.115 121.292 121.223 -0.078 0.000 3.135 166 L HA 0.551 4.891 4.340 -0.000 0.000 0.279 166 L C 1.235 178.071 176.870 -0.056 0.000 1.200 166 L CA -0.133 54.668 54.840 -0.065 0.000 1.016 166 L CB 0.629 42.630 42.059 -0.097 0.000 1.391 166 L HN 0.109 nan 8.230 nan 0.000 0.588 167 A N 0.942 123.732 122.820 -0.050 0.000 2.340 167 A HA 0.764 5.084 4.320 -0.000 0.000 0.268 167 A C -0.024 177.636 177.584 0.125 0.000 1.100 167 A CA -0.236 51.828 52.037 0.045 0.000 0.803 167 A CB 0.302 19.422 19.000 0.202 0.000 1.043 167 A HN 0.366 nan 8.150 nan 0.000 0.488 168 R N 1.348 121.951 120.500 0.172 0.000 2.663 168 R HA 0.548 4.888 4.340 -0.000 0.000 0.267 168 R C -1.596 174.840 176.300 0.226 0.000 1.038 168 R CA -0.881 55.321 56.100 0.169 0.000 0.886 168 R CB 0.839 31.214 30.300 0.125 0.000 1.249 168 R HN 0.468 nan 8.270 nan 0.000 0.463 169 I N 2.419 123.082 120.570 0.155 0.000 2.533 169 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 169 I C -0.484 175.749 176.117 0.194 0.000 1.109 169 I CA -0.069 61.325 61.300 0.157 0.000 1.412 169 I CB 0.134 38.179 38.000 0.075 0.000 1.396 169 I HN 0.411 nan 8.210 nan 0.000 0.543 170 Y N 4.911 125.212 120.300 0.002 0.000 2.313 170 Y HA 0.295 4.845 4.550 -0.000 0.000 0.332 170 Y C 0.287 176.186 175.900 -0.002 0.000 1.071 170 Y CA -0.294 57.796 58.100 -0.017 0.000 1.169 170 Y CB 1.445 39.885 38.460 -0.032 0.000 1.192 170 Y HN 0.456 nan 8.280 nan 0.000 0.487 171 S N 4.459 120.148 115.700 -0.019 0.000 2.538 171 S HA 0.311 4.781 4.470 -0.000 0.000 0.288 171 S C -1.018 173.598 174.600 0.027 0.000 1.108 171 S CA -0.868 57.352 58.200 0.033 0.000 0.971 171 S CB 1.108 64.311 63.200 0.004 0.000 1.041 171 S HN 0.472 nan 8.310 nan 0.000 0.483 172 F N 3.562 123.479 119.950 -0.054 0.000 2.594 172 F HA -0.113 4.414 4.527 -0.000 0.000 0.384 172 F C 1.588 177.336 175.800 -0.086 0.000 1.060 172 F CA 1.078 59.043 58.000 -0.058 0.000 1.278 172 F CB -0.146 38.833 39.000 -0.035 0.000 0.977 172 F HN 0.853 nan 8.300 nan 0.000 0.576 173 Q N 2.193 121.578 119.800 -0.692 0.000 2.393 173 Q HA -0.306 4.034 4.340 -0.000 0.000 0.235 173 Q C 0.245 176.048 176.000 -0.329 0.000 0.823 173 Q CA 1.138 56.585 55.803 -0.593 0.000 1.284 173 Q CB -1.612 26.756 28.738 -0.616 0.000 1.669 173 Q HN 0.820 nan 8.270 nan 0.000 0.597 174 M N -1.019 118.408 119.600 -0.288 0.000 2.240 174 M HA 0.534 5.014 4.480 -0.000 0.000 0.333 174 M C 0.280 176.415 176.300 -0.275 0.000 1.110 174 M CA 0.454 55.595 55.300 -0.264 0.000 1.173 174 M CB 0.742 33.164 32.600 -0.296 0.000 1.458 174 M HN 0.081 nan 8.290 nan 0.000 0.458 175 A N 3.933 126.623 122.820 -0.217 0.000 2.371 175 A HA 0.661 4.981 4.320 -0.000 0.000 0.257 175 A C -0.620 176.836 177.584 -0.213 0.000 1.089 175 A CA -0.605 51.321 52.037 -0.185 0.000 0.794 175 A CB 0.231 19.154 19.000 -0.130 0.000 1.029 175 A HN 0.903 nan 8.150 nan 0.000 0.488 176 L N 1.371 122.485 121.223 -0.182 0.000 2.386 176 L HA 0.416 4.756 4.340 -0.000 0.000 0.271 176 L C 0.210 177.054 176.870 -0.043 0.000 0.993 176 L CA -0.826 53.915 54.840 -0.165 0.000 0.819 176 L CB 2.468 44.353 42.059 -0.290 0.000 1.294 176 L HN 0.851 nan 8.230 nan 0.000 0.414 177 T N -1.948 112.620 114.554 0.023 0.000 2.870 177 T HA 0.074 4.424 4.350 -0.000 0.000 0.300 177 T C 1.089 175.876 174.700 0.144 0.000 0.989 177 T CA -0.634 61.504 62.100 0.063 0.000 1.139 177 T CB 0.966 69.869 68.868 0.059 0.000 0.920 177 T HN 0.680 nan 8.240 nan 0.000 0.537 178 S N 1.050 116.805 115.700 0.091 0.000 2.595 178 S HA 0.075 4.545 4.470 -0.000 0.000 0.235 178 S C 0.803 175.422 174.600 0.032 0.000 0.974 178 S CA -0.309 57.946 58.200 0.091 0.000 0.942 178 S CB -0.685 62.535 63.200 0.033 0.000 0.766 178 S HN 0.826 nan 8.310 nan 0.000 0.536 179 V N -0.449 119.485 119.914 0.034 0.000 2.289 179 V HA 0.770 4.890 4.120 -0.000 0.000 0.272 179 V C -0.503 175.585 176.094 -0.009 0.000 1.026 179 V CA -0.701 61.592 62.300 -0.011 0.000 0.807 179 V CB 0.585 32.405 31.823 -0.005 0.000 1.044 179 V HN 0.085 nan 8.190 nan 0.000 0.443 180 V N 2.728 122.601 119.914 -0.068 0.000 3.147 180 V HA 0.748 4.868 4.120 -0.000 0.000 0.306 180 V C -0.182 175.858 176.094 -0.090 0.000 1.209 180 V CA -0.636 61.625 62.300 -0.066 0.000 1.023 180 V CB 2.537 34.317 31.823 -0.072 0.000 1.059 180 V HN 0.947 nan 8.190 nan 0.000 0.435 181 V N 1.077 120.972 119.914 -0.032 0.000 3.725 181 V HA -0.181 3.939 4.120 -0.000 0.000 0.530 181 V C 0.283 176.426 176.094 0.082 0.000 0.682 181 V CA 0.789 63.111 62.300 0.036 0.000 2.090 181 V CB -1.306 30.545 31.823 0.046 0.000 2.494 181 V HN 1.076 nan 8.190 nan 0.000 0.517 182 T N 3.076 117.741 114.554 0.184 0.000 2.856 182 T HA 0.505 4.855 4.350 -0.000 0.000 0.306 182 T C 1.724 176.574 174.700 0.250 0.000 1.062 182 T CA 0.219 62.470 62.100 0.252 0.000 1.083 182 T CB 1.289 70.383 68.868 0.376 0.000 0.984 182 T HN 1.643 nan 8.240 nan 0.000 0.542 183 L N 2.214 123.527 121.223 0.149 0.000 1.991 183 L HA -0.125 4.215 4.340 -0.000 0.000 0.221 183 L C 2.580 179.382 176.870 -0.113 0.000 1.079 183 L CA 2.232 56.993 54.840 -0.131 0.000 0.778 183 L CB -2.106 39.639 42.059 -0.525 0.000 0.893 183 L HN 0.959 nan 8.230 nan 0.000 0.437 184 W N -1.636 119.554 121.300 -0.184 0.000 2.350 184 W HA -0.154 4.506 4.660 -0.000 0.000 0.289 184 W C 1.986 178.299 176.519 -0.343 0.000 1.215 184 W CA 1.494 58.603 57.345 -0.394 0.000 1.236 184 W CB -0.382 28.574 29.460 -0.840 0.000 1.130 184 W HN 0.662 nan 8.180 nan 0.000 0.541 185 Y N -0.659 119.890 120.300 0.414 0.000 2.584 185 Y HA 0.303 4.853 4.550 0.000 0.000 0.254 185 Y C 0.999 177.090 175.900 0.319 0.000 1.177 185 Y CA -0.567 57.759 58.100 0.378 0.000 1.216 185 Y CB -0.623 38.001 38.460 0.273 0.000 1.172 185 Y HN -0.353 nan 8.280 nan 0.000 0.529 186 R N 1.240 121.877 120.500 0.229 0.000 2.641 186 R HA 0.506 4.846 4.340 -0.000 0.000 0.269 186 R C 0.136 176.262 176.300 -0.290 0.000 1.074 186 R CA 0.036 56.123 56.100 -0.021 0.000 1.133 186 R CB 0.454 30.680 30.300 -0.123 0.000 1.029 186 R HN 0.258 nan 8.270 nan 0.000 0.488 187 A N 3.857 126.336 122.820 -0.568 0.000 2.295 187 A HA 0.388 4.708 4.320 -0.000 0.000 0.318 187 A C -1.756 175.275 177.584 -0.922 0.000 1.134 187 A CA -1.750 49.584 52.037 -1.171 0.000 0.827 187 A CB 0.577 19.071 19.000 -0.844 0.000 1.136 187 A HN 0.563 nan 8.150 nan 0.000 0.493 188 P HA -0.234 nan 4.420 nan 0.000 0.217 188 P C 0.689 177.577 177.300 -0.687 0.000 1.151 188 P CA 1.866 64.465 63.100 -0.835 0.000 0.849 188 P CB 0.129 31.181 31.700 -1.080 0.000 0.787 189 E N -0.441 119.356 120.200 -0.673 0.000 2.077 189 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 189 E C 2.086 178.497 176.600 -0.315 0.000 0.989 189 E CA 0.989 57.122 56.400 -0.445 0.000 0.800 189 E CB -1.288 28.226 29.700 -0.310 0.000 0.746 189 E HN 0.083 nan 8.360 nan 0.000 0.452 190 V N 1.187 120.872 119.914 -0.382 0.000 2.307 190 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 190 V C 2.270 178.202 176.094 -0.270 0.000 1.045 190 V CA 1.494 63.576 62.300 -0.364 0.000 1.024 190 V CB -0.591 30.934 31.823 -0.496 0.000 0.651 190 V HN 0.233 nan 8.190 nan 0.000 0.449 191 L N -0.540 120.502 121.223 -0.302 0.000 2.042 191 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 191 L C 2.206 178.970 176.870 -0.176 0.000 1.076 191 L CA 1.537 56.239 54.840 -0.231 0.000 0.749 191 L CB -0.557 41.349 42.059 -0.255 0.000 0.893 191 L HN 0.294 nan 8.230 nan 0.000 0.432 192 L N -0.182 120.916 121.223 -0.208 0.000 2.675 192 L HA -0.053 4.287 4.340 -0.000 0.000 0.238 192 L C 0.624 177.435 176.870 -0.098 0.000 1.155 192 L CA 0.106 54.856 54.840 -0.149 0.000 0.881 192 L CB -0.306 41.614 42.059 -0.232 0.000 1.008 192 L HN 0.356 nan 8.230 nan 0.000 0.443 193 Q N -0.631 119.112 119.800 -0.096 0.000 2.481 193 Q HA -0.206 4.134 4.340 -0.000 0.000 0.272 193 Q C 0.320 176.305 176.000 -0.025 0.000 1.157 193 Q CA 0.932 56.706 55.803 -0.048 0.000 0.935 193 Q CB -1.923 26.797 28.738 -0.030 0.000 1.338 193 Q HN 0.471 nan 8.270 nan 0.000 0.494 194 S N -0.897 114.779 115.700 -0.040 0.000 2.730 194 S HA 0.519 4.989 4.470 -0.000 0.000 0.284 194 S C 0.108 174.748 174.600 0.066 0.000 1.153 194 S CA 0.144 58.330 58.200 -0.024 0.000 0.995 194 S CB 1.867 65.011 63.200 -0.093 0.000 1.058 194 S HN 0.364 nan 8.310 nan 0.000 0.552 195 S N 0.772 116.489 115.700 0.027 0.000 2.576 195 S HA 0.527 4.997 4.470 -0.000 0.000 0.276 195 S C -1.013 173.639 174.600 0.087 0.000 1.339 195 S CA -0.242 57.962 58.200 0.006 0.000 1.039 195 S CB -0.211 62.956 63.200 -0.055 0.000 0.902 195 S HN 0.638 nan 8.310 nan 0.000 0.516 196 Y N 0.451 120.751 120.300 -0.001 0.000 2.705 196 Y HA 0.852 5.402 4.550 -0.000 0.000 0.332 196 Y C -0.281 175.673 175.900 0.090 0.000 1.221 196 Y CA -0.599 57.497 58.100 -0.006 0.000 1.059 196 Y CB 0.617 39.044 38.460 -0.055 0.000 1.298 196 Y HN 0.792 nan 8.280 nan 0.000 0.459 197 A N 0.343 123.250 122.820 0.145 0.000 4.616 197 A HA 0.394 4.713 4.320 -0.000 0.000 0.148 197 A C 1.136 178.534 177.584 -0.310 0.000 0.866 197 A CA 0.219 52.127 52.037 -0.216 0.000 1.392 197 A CB -0.459 18.451 19.000 -0.149 0.000 2.279 197 A HN 1.237 nan 8.150 nan 0.000 1.006 198 T N -1.521 112.783 114.554 -0.416 0.000 2.746 198 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 198 T C -0.747 173.843 174.700 -0.183 0.000 1.039 198 T CA 2.023 63.833 62.100 -0.483 0.000 1.142 198 T CB -1.661 66.725 68.868 -0.804 0.000 0.866 198 T HN 0.293 nan 8.240 nan 0.000 0.444 199 P HA 0.010 nan 4.420 nan 0.000 0.221 199 P C 1.707 179.059 177.300 0.087 0.000 1.145 199 P CA 0.327 63.441 63.100 0.024 0.000 0.795 199 P CB -0.372 31.338 31.700 0.017 0.000 0.775 200 V N 0.672 120.613 119.914 0.045 0.000 2.278 200 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 200 V C 1.932 178.115 176.094 0.148 0.000 1.062 200 V CA 2.389 64.726 62.300 0.061 0.000 1.038 200 V CB -1.252 30.576 31.823 0.009 0.000 0.646 200 V HN 0.131 nan 8.190 nan 0.000 0.447 201 D N -0.217 120.268 120.400 0.142 0.000 2.144 201 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 201 D C 2.031 178.432 176.300 0.168 0.000 0.984 201 D CA 1.151 55.258 54.000 0.178 0.000 0.834 201 D CB -0.257 40.705 40.800 0.271 0.000 0.955 201 D HN 0.369 nan 8.370 nan 0.000 0.465 202 L N -0.222 121.111 121.223 0.184 0.000 2.156 202 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 202 L C 2.389 179.353 176.870 0.156 0.000 1.095 202 L CA 0.532 55.459 54.840 0.145 0.000 0.770 202 L CB -0.189 41.956 42.059 0.142 0.000 0.914 202 L HN 0.201 nan 8.230 nan 0.000 0.439 203 W N 0.917 122.252 121.300 0.059 0.000 2.333 203 W HA -0.261 4.399 4.660 -0.000 0.000 0.316 203 W C 2.448 179.044 176.519 0.127 0.000 1.215 203 W CA 2.077 59.468 57.345 0.077 0.000 1.278 203 W CB -0.332 29.148 29.460 0.033 0.000 1.154 203 W HN 0.133 nan 8.180 nan 0.000 0.486 204 S N 0.878 116.778 115.700 0.334 0.000 2.365 204 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 204 S C 1.775 176.424 174.600 0.082 0.000 1.039 204 S CA 2.209 60.553 58.200 0.241 0.000 1.033 204 S CB -0.933 62.381 63.200 0.191 0.000 0.887 204 S HN 0.179 nan 8.310 nan 0.000 0.447 205 V N 1.701 121.641 119.914 0.044 0.000 2.490 205 V HA -0.127 3.993 4.120 -0.000 0.000 0.250 205 V C 2.565 178.674 176.094 0.026 0.000 1.061 205 V CA 1.690 63.993 62.300 0.005 0.000 1.064 205 V CB -1.669 30.139 31.823 -0.026 0.000 0.670 205 V HN 0.578 nan 8.190 nan 0.000 0.461 206 G N -0.571 108.209 108.800 -0.033 0.000 2.433 206 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 206 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 206 G C 1.746 176.607 174.900 -0.064 0.000 1.186 206 G CA 1.381 46.438 45.100 -0.072 0.000 0.779 206 G HN 0.536 nan 8.290 nan 0.000 0.543 207 C N 0.341 119.565 119.300 -0.125 0.000 2.401 207 C HA -0.028 4.432 4.460 -0.000 0.000 0.276 207 C C 2.861 177.915 174.990 0.107 0.000 1.233 207 C CA 0.675 59.699 59.018 0.009 0.000 1.753 207 C CB -1.087 26.810 27.740 0.262 0.000 2.029 207 C HN 0.466 nan 8.230 nan 0.000 0.478 208 I N -0.420 120.219 120.570 0.114 0.000 2.133 208 I HA -0.155 4.015 4.170 -0.000 0.000 0.238 208 I C 2.442 178.671 176.117 0.187 0.000 1.074 208 I CA 1.249 62.608 61.300 0.097 0.000 1.342 208 I CB -0.655 37.344 38.000 -0.001 0.000 1.053 208 I HN 0.164 nan 8.210 nan 0.000 0.404 209 F N 2.101 122.061 119.950 0.016 0.000 2.060 209 F HA -0.440 4.087 4.527 -0.000 0.000 0.293 209 F C 2.473 178.370 175.800 0.161 0.000 1.096 209 F CA 1.774 59.816 58.000 0.070 0.000 1.241 209 F CB -1.075 37.937 39.000 0.020 0.000 0.959 209 F HN 0.129 nan 8.300 nan 0.000 0.499 210 A N -0.810 122.087 122.820 0.130 0.000 1.930 210 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 210 A C 2.197 179.829 177.584 0.082 0.000 1.175 210 A CA 1.564 53.606 52.037 0.008 0.000 0.627 210 A CB -0.928 17.988 19.000 -0.140 0.000 0.815 210 A HN 0.568 nan 8.150 nan 0.000 0.443 211 E N -0.608 119.640 120.200 0.080 0.000 2.338 211 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 211 E C 1.914 178.545 176.600 0.052 0.000 1.007 211 E CA 0.875 57.315 56.400 0.067 0.000 0.849 211 E CB -0.179 29.579 29.700 0.096 0.000 0.774 211 E HN 0.696 nan 8.360 nan 0.000 0.506 212 M N -0.458 119.183 119.600 0.069 0.000 2.062 212 M HA -0.091 4.389 4.480 -0.000 0.000 0.259 212 M C 1.867 178.121 176.300 -0.076 0.000 1.076 212 M CA 1.407 56.695 55.300 -0.020 0.000 1.122 212 M CB -0.667 31.912 32.600 -0.036 0.000 1.312 212 M HN 0.107 nan 8.290 nan 0.000 0.412 213 F N 1.028 120.951 119.950 -0.045 0.000 2.011 213 F HA -0.195 4.331 4.527 -0.000 0.000 0.296 213 F C 1.452 177.213 175.800 -0.064 0.000 1.144 213 F CA 1.187 59.145 58.000 -0.070 0.000 1.185 213 F CB -0.661 38.258 39.000 -0.135 0.000 0.961 213 F HN 0.180 nan 8.300 nan 0.000 0.485 214 R N 1.350 121.942 120.500 0.152 0.000 2.248 214 R HA 0.311 4.651 4.340 -0.000 0.000 0.337 214 R C -0.425 175.891 176.300 0.026 0.000 1.106 214 R CA -0.279 55.855 56.100 0.056 0.000 0.959 214 R CB -0.103 30.215 30.300 0.031 0.000 1.075 214 R HN 0.172 nan 8.270 nan 0.000 0.480 215 R N 2.706 123.205 120.500 -0.002 0.000 5.015 215 R HA -0.007 4.333 4.340 -0.000 0.000 0.181 215 R C -0.352 175.937 176.300 -0.017 0.000 2.160 215 R CA 0.380 56.464 56.100 -0.027 0.000 1.752 215 R CB -0.309 29.955 30.300 -0.060 0.000 1.324 215 R HN 0.538 nan 8.270 nan 0.000 0.820 216 K N 0.616 121.016 120.400 0.001 0.000 2.557 216 K HA 0.278 4.598 4.320 -0.000 0.000 0.257 216 K C -2.903 173.710 176.600 0.022 0.000 0.933 216 K CA -2.131 54.160 56.287 0.007 0.000 0.820 216 K CB 2.045 34.552 32.500 0.011 0.000 1.330 216 K HN -0.186 nan 8.250 nan 0.000 0.432 217 P HA -0.083 nan 4.420 nan 0.000 0.264 217 P C 0.014 177.330 177.300 0.027 0.000 1.183 217 P CA -0.163 62.967 63.100 0.050 0.000 0.763 217 P CB 0.536 32.236 31.700 -0.000 0.000 0.807 218 L N 4.293 125.475 121.223 -0.069 0.000 2.084 218 L HA 0.197 4.537 4.340 -0.000 0.000 0.202 218 L C 0.413 177.130 176.870 -0.255 0.000 1.074 218 L CA 1.710 56.386 54.840 -0.272 0.000 0.757 218 L CB -0.502 41.182 42.059 -0.625 0.000 0.918 218 L HN 0.115 nan 8.230 nan 0.000 0.444 219 F N 1.497 121.496 119.950 0.082 0.000 2.303 219 F HA 0.464 4.991 4.527 -0.000 0.000 0.368 219 F C -0.062 175.785 175.800 0.079 0.000 1.105 219 F CA -0.772 57.262 58.000 0.058 0.000 1.153 219 F CB 0.143 39.182 39.000 0.065 0.000 1.362 219 F HN -0.088 nan 8.300 nan 0.000 0.511 220 R N 1.523 122.176 120.500 0.256 0.000 2.471 220 R HA 0.534 4.874 4.340 -0.000 0.000 0.292 220 R C 0.629 176.872 176.300 -0.095 0.000 1.192 220 R CA -0.388 55.827 56.100 0.191 0.000 1.257 220 R CB 0.535 31.059 30.300 0.372 0.000 1.130 220 R HN 0.631 nan 8.270 nan 0.000 0.558 221 G N -0.346 108.211 108.800 -0.405 0.000 2.531 221 G HA2 0.365 4.325 3.960 -0.000 0.000 0.281 221 G HA3 0.365 4.325 3.960 -0.000 0.000 0.281 221 G C 0.338 175.006 174.900 -0.387 0.000 1.382 221 G CA -0.059 44.849 45.100 -0.320 0.000 1.045 221 G HN 0.495 nan 8.290 nan 0.000 0.533 222 S N -2.627 112.906 115.700 -0.279 0.000 2.874 222 S HA 0.216 4.686 4.470 -0.000 0.000 0.271 222 S C 0.885 175.377 174.600 -0.180 0.000 1.061 222 S CA 0.755 58.823 58.200 -0.220 0.000 1.029 222 S CB -0.167 62.965 63.200 -0.114 0.000 0.925 222 S HN 1.292 nan 8.310 nan 0.000 0.459 223 S N 1.135 116.744 115.700 -0.151 0.000 2.766 223 S HA 0.602 5.072 4.470 -0.000 0.000 0.307 223 S C -0.184 174.330 174.600 -0.144 0.000 1.121 223 S CA -0.199 57.928 58.200 -0.123 0.000 0.980 223 S CB 1.330 64.480 63.200 -0.083 0.000 1.159 223 S HN -0.003 nan 8.310 nan 0.000 0.546 224 D N 0.656 120.984 120.400 -0.121 0.000 2.123 224 D HA -0.013 4.627 4.640 -0.000 0.000 0.200 224 D C 1.964 178.198 176.300 -0.110 0.000 0.976 224 D CA 1.097 55.020 54.000 -0.128 0.000 0.831 224 D CB -0.533 40.201 40.800 -0.109 0.000 0.974 224 D HN 0.314 nan 8.370 nan 0.000 0.469 225 V N 1.361 121.228 119.914 -0.079 0.000 2.343 225 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 225 V C 2.122 178.181 176.094 -0.057 0.000 1.051 225 V CA 1.915 64.183 62.300 -0.053 0.000 1.036 225 V CB -0.522 31.281 31.823 -0.033 0.000 0.654 225 V HN 0.302 nan 8.190 nan 0.000 0.451 226 D N -0.088 120.269 120.400 -0.071 0.000 2.123 226 D HA -0.233 4.407 4.640 -0.000 0.000 0.200 226 D C 2.164 178.408 176.300 -0.093 0.000 0.976 226 D CA 1.488 55.448 54.000 -0.068 0.000 0.831 226 D CB 0.130 40.889 40.800 -0.067 0.000 0.974 226 D HN 0.417 nan 8.370 nan 0.000 0.469 227 Q N 0.791 120.509 119.800 -0.136 0.000 2.197 227 Q HA -0.145 4.195 4.340 -0.000 0.000 0.207 227 Q C 2.381 178.279 176.000 -0.170 0.000 0.984 227 Q CA 1.233 56.934 55.803 -0.170 0.000 0.869 227 Q CB -0.577 28.031 28.738 -0.217 0.000 0.906 227 Q HN 0.492 nan 8.270 nan 0.000 0.426 228 L N -1.181 119.957 121.223 -0.142 0.000 2.044 228 L HA 0.083 4.423 4.340 -0.000 0.000 0.205 228 L C 2.063 178.875 176.870 -0.096 0.000 1.075 228 L CA 1.686 56.446 54.840 -0.134 0.000 0.747 228 L CB -0.900 41.109 42.059 -0.083 0.000 0.903 228 L HN 0.330 nan 8.230 nan 0.000 0.435 229 G N -0.084 108.684 108.800 -0.054 0.000 2.491 229 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 229 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 229 G C 1.563 176.441 174.900 -0.038 0.000 1.180 229 G CA 0.872 45.957 45.100 -0.025 0.000 0.774 229 G HN 0.269 nan 8.290 nan 0.000 0.562 230 K N 0.126 120.501 120.400 -0.041 0.000 2.049 230 K HA -0.189 4.131 4.320 -0.000 0.000 0.219 230 K C 2.489 179.041 176.600 -0.079 0.000 1.056 230 K CA 1.683 57.972 56.287 0.004 0.000 0.946 230 K CB -0.562 31.964 32.500 0.043 0.000 0.723 230 K HN 0.417 nan 8.250 nan 0.000 0.453 231 I N 1.137 121.470 120.570 -0.395 0.000 2.099 231 I HA -0.318 3.852 4.170 -0.000 0.000 0.239 231 I C 2.476 178.461 176.117 -0.219 0.000 1.066 231 I CA 1.271 62.111 61.300 -0.768 0.000 1.324 231 I CB -0.338 37.244 38.000 -0.695 0.000 1.037 231 I HN 0.146 nan 8.210 nan 0.000 0.401 232 L N 0.254 121.422 121.223 -0.092 0.000 2.191 232 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 232 L C 2.015 178.891 176.870 0.011 0.000 1.103 232 L CA 1.100 55.942 54.840 0.004 0.000 0.769 232 L CB -0.713 41.369 42.059 0.038 0.000 0.908 232 L HN 0.316 nan 8.230 nan 0.000 0.438 233 D N -0.568 119.835 120.400 0.005 0.000 2.149 233 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 233 D C 2.086 178.396 176.300 0.017 0.000 0.990 233 D CA 1.062 55.081 54.000 0.032 0.000 0.839 233 D CB 0.116 40.952 40.800 0.059 0.000 0.948 233 D HN 0.110 nan 8.370 nan 0.000 0.460 234 V N 0.235 120.130 119.914 -0.031 0.000 2.339 234 V HA -0.086 4.034 4.120 -0.000 0.000 0.234 234 V C 2.243 178.346 176.094 0.015 0.000 1.053 234 V CA 0.428 62.663 62.300 -0.108 0.000 1.042 234 V CB -0.322 31.385 31.823 -0.193 0.000 0.678 234 V HN 0.045 nan 8.190 nan 0.000 0.475 235 I N 0.703 121.319 120.570 0.077 0.000 2.567 235 I HA 0.145 4.315 4.170 -0.000 0.000 0.257 235 I C 1.109 177.277 176.117 0.085 0.000 1.184 235 I CA 1.325 62.692 61.300 0.112 0.000 1.451 235 I CB -1.087 37.038 38.000 0.210 0.000 1.089 235 I HN 0.604 nan 8.210 nan 0.000 0.441 236 G N 0.042 108.877 108.800 0.057 0.000 2.712 236 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.686 236 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.686 236 G C -0.666 174.238 174.900 0.007 0.000 1.321 236 G CA -0.398 44.722 45.100 0.033 0.000 0.813 236 G HN 0.284 nan 8.290 nan 0.000 0.599 237 L N 3.559 124.771 121.223 -0.018 0.000 2.418 237 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 237 L C -0.609 176.219 176.870 -0.069 0.000 1.135 237 L CA -0.974 53.832 54.840 -0.057 0.000 0.870 237 L CB 0.213 42.223 42.059 -0.082 0.000 1.154 237 L HN 0.696 nan 8.230 nan 0.000 0.462 238 P HA 0.431 nan 4.420 nan 0.000 0.284 238 P C -0.239 177.039 177.300 -0.035 0.000 1.292 238 P CA -0.601 62.459 63.100 -0.066 0.000 0.800 238 P CB 0.533 32.161 31.700 -0.119 0.000 1.188 239 G N -0.338 108.468 108.800 0.009 0.000 2.621 239 G HA2 0.056 4.016 3.960 -0.000 0.000 0.271 239 G HA3 0.056 4.016 3.960 -0.000 0.000 0.271 239 G C 0.566 175.492 174.900 0.043 0.000 1.236 239 G CA -0.282 44.824 45.100 0.010 0.000 0.958 239 G HN 0.504 nan 8.290 nan 0.000 0.512 240 E N -0.175 120.036 120.200 0.019 0.000 2.153 240 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 240 E C 2.443 179.110 176.600 0.111 0.000 0.988 240 E CA 1.471 57.897 56.400 0.043 0.000 0.811 240 E CB 0.049 29.752 29.700 0.005 0.000 0.746 240 E HN 0.761 nan 8.360 nan 0.000 0.466 241 E N 1.034 121.289 120.200 0.092 0.000 2.058 241 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 241 E C 0.936 177.624 176.600 0.147 0.000 0.997 241 E CA 1.729 58.191 56.400 0.102 0.000 0.801 241 E CB -0.305 29.442 29.700 0.078 0.000 0.746 241 E HN 0.254 nan 8.360 nan 0.000 0.450 242 D N -0.690 119.819 120.400 0.182 0.000 2.347 242 D HA -0.006 4.634 4.640 -0.000 0.000 0.213 242 D C -0.291 176.231 176.300 0.369 0.000 0.985 242 D CA 0.280 54.431 54.000 0.251 0.000 0.879 242 D CB -0.024 40.928 40.800 0.253 0.000 0.919 242 D HN 0.229 nan 8.370 nan 0.000 0.526 243 W N 3.275 124.652 121.300 0.128 0.000 2.316 243 W HA 0.234 4.894 4.660 -0.000 0.000 0.308 243 W C -2.043 174.544 176.519 0.113 0.000 1.106 243 W CA -1.773 55.668 57.345 0.160 0.000 1.262 243 W CB 0.695 30.172 29.460 0.029 0.000 1.233 243 W HN -0.029 nan 8.180 nan 0.000 0.447 260 Q N -0.689 119.163 119.800 0.086 0.000 2.403 260 Q HA 0.645 4.985 4.340 -0.000 0.000 0.267 260 Q C -3.292 172.784 176.000 0.127 0.000 0.991 260 Q CA -1.090 54.789 55.803 0.128 0.000 0.906 260 Q CB 0.671 29.546 28.738 0.229 0.000 1.422 260 Q HN 0.819 nan 8.270 nan 0.000 0.400 261 P HA 0.276 nan 4.420 nan 0.000 0.266 261 P C 0.735 178.100 177.300 0.109 0.000 1.215 261 P CA -0.308 62.836 63.100 0.073 0.000 0.763 261 P CB 0.577 32.301 31.700 0.039 0.000 0.806 262 I N 3.516 124.129 120.570 0.072 0.000 2.185 262 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 262 I C 1.534 177.689 176.117 0.063 0.000 1.088 262 I CA 1.875 63.218 61.300 0.071 0.000 1.347 262 I CB -0.106 37.872 38.000 -0.038 0.000 1.041 262 I HN 0.346 nan 8.210 nan 0.000 0.415 263 E N 0.441 120.632 120.200 -0.015 0.000 2.273 263 E HA -0.303 4.047 4.350 -0.000 0.000 0.198 263 E C 2.027 178.592 176.600 -0.057 0.000 1.002 263 E CA 1.361 57.720 56.400 -0.068 0.000 0.828 263 E CB -0.456 29.200 29.700 -0.074 0.000 0.747 263 E HN 0.563 nan 8.360 nan 0.000 0.491 264 K N 0.379 120.763 120.400 -0.027 0.000 2.002 264 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 264 K C 1.464 177.931 176.600 -0.221 0.000 1.048 264 K CA 1.451 57.655 56.287 -0.138 0.000 0.930 264 K CB -0.240 32.156 32.500 -0.173 0.000 0.714 264 K HN 0.162 nan 8.250 nan 0.000 0.438 265 F N 0.638 120.540 119.950 -0.080 0.000 2.558 265 F HA 0.039 4.565 4.527 -0.000 0.000 0.298 265 F C 0.473 176.195 175.800 -0.131 0.000 1.119 265 F CA 0.092 58.035 58.000 -0.095 0.000 1.451 265 F CB 0.734 39.673 39.000 -0.102 0.000 1.091 265 F HN -0.202 nan 8.300 nan 0.000 0.563 266 V N 0.232 120.144 119.914 -0.004 0.000 2.462 266 V HA 0.166 4.286 4.120 -0.000 0.000 0.257 266 V C 0.237 176.222 176.094 -0.182 0.000 0.944 266 V CA -0.730 61.491 62.300 -0.132 0.000 0.903 266 V CB -0.040 31.622 31.823 -0.268 0.000 1.128 266 V HN 0.172 nan 8.190 nan 0.000 0.486 267 T N -1.467 113.020 114.554 -0.112 0.000 2.828 267 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 267 T C 0.495 175.150 174.700 -0.075 0.000 1.019 267 T CA 0.536 62.577 62.100 -0.098 0.000 1.031 267 T CB 0.905 69.734 68.868 -0.065 0.000 1.001 267 T HN 0.581 nan 8.240 nan 0.000 0.531 268 D N -1.023 119.348 120.400 -0.049 0.000 3.090 268 D HA -0.138 4.501 4.640 -0.000 0.000 0.215 268 D C -0.437 175.874 176.300 0.018 0.000 1.140 268 D CA 0.904 54.924 54.000 0.033 0.000 0.937 268 D CB -1.662 39.208 40.800 0.116 0.000 1.108 268 D HN 0.780 nan 8.370 nan 0.000 0.420 269 I N 1.123 121.540 120.570 -0.255 0.000 2.412 269 I HA 0.197 4.367 4.170 -0.000 0.000 0.296 269 I C 0.087 176.066 176.117 -0.231 0.000 0.987 269 I CA -0.735 60.240 61.300 -0.541 0.000 1.180 269 I CB 0.774 38.102 38.000 -1.120 0.000 1.340 269 I HN -0.112 nan 8.210 nan 0.000 0.455 270 D N 6.858 127.198 120.400 -0.100 0.000 2.344 270 D HA 0.033 4.672 4.640 -0.000 0.000 0.244 270 D C 0.545 176.818 176.300 -0.044 0.000 1.134 270 D CA -0.403 53.599 54.000 0.004 0.000 0.930 270 D CB 0.864 41.750 40.800 0.144 0.000 1.175 270 D HN 0.485 nan 8.370 nan 0.000 0.437 271 E N 0.420 120.618 120.200 -0.003 0.000 2.118 271 E HA -0.120 4.229 4.350 -0.000 0.000 0.195 271 E C 2.119 178.737 176.600 0.029 0.000 0.992 271 E CA 0.763 57.160 56.400 -0.005 0.000 0.804 271 E CB -0.128 29.579 29.700 0.013 0.000 0.741 271 E HN 0.489 nan 8.360 nan 0.000 0.458 272 L N -0.124 121.160 121.223 0.103 0.000 2.240 272 L HA 0.018 4.358 4.340 -0.000 0.000 0.211 272 L C 2.423 179.372 176.870 0.131 0.000 1.106 272 L CA 0.783 55.750 54.840 0.210 0.000 0.793 272 L CB -0.458 41.769 42.059 0.279 0.000 0.927 272 L HN 0.146 nan 8.230 nan 0.000 0.446 273 G N 0.078 108.877 108.800 -0.003 0.000 2.422 273 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 273 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 273 G C 1.661 176.314 174.900 -0.412 0.000 1.146 273 G CA 0.593 45.431 45.100 -0.435 0.000 0.769 273 G HN 0.245 nan 8.290 nan 0.000 0.547 274 K N 0.403 120.623 120.400 -0.301 0.000 2.002 274 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 274 K C 2.121 178.631 176.600 -0.151 0.000 1.048 274 K CA 1.862 57.995 56.287 -0.257 0.000 0.930 274 K CB -0.325 32.066 32.500 -0.182 0.000 0.714 274 K HN 0.270 nan 8.250 nan 0.000 0.438 275 D N 0.151 120.512 120.400 -0.065 0.000 2.117 275 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 275 D C 1.968 178.193 176.300 -0.125 0.000 0.987 275 D CA 0.855 54.857 54.000 0.003 0.000 0.829 275 D CB 0.009 40.922 40.800 0.189 0.000 0.961 275 D HN 0.164 nan 8.370 nan 0.000 0.460 276 L N 0.244 121.239 121.223 -0.379 0.000 1.994 276 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 276 L C 2.092 178.899 176.870 -0.106 0.000 1.071 276 L CA 1.513 56.059 54.840 -0.490 0.000 0.745 276 L CB -1.181 40.504 42.059 -0.624 0.000 0.892 276 L HN 0.242 nan 8.230 nan 0.000 0.431 277 L N -0.806 120.425 121.223 0.014 0.000 2.042 277 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 277 L C 2.348 179.187 176.870 -0.052 0.000 1.076 277 L CA 1.891 56.751 54.840 0.033 0.000 0.749 277 L CB -0.591 41.316 42.059 -0.253 0.000 0.893 277 L HN 0.335 nan 8.230 nan 0.000 0.432 278 L N -0.969 120.214 121.223 -0.066 0.000 2.046 278 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 278 L C 2.568 179.442 176.870 0.006 0.000 1.077 278 L CA 1.359 56.182 54.840 -0.028 0.000 0.747 278 L CB -0.582 41.472 42.059 -0.009 0.000 0.896 278 L HN 0.153 nan 8.230 nan 0.000 0.432 279 K N -0.412 119.990 120.400 0.003 0.000 2.152 279 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 279 K C 2.045 178.672 176.600 0.044 0.000 1.048 279 K CA 1.621 57.927 56.287 0.033 0.000 0.933 279 K CB -0.300 32.208 32.500 0.014 0.000 0.721 279 K HN 0.369 nan 8.250 nan 0.000 0.447 280 C N -0.411 118.897 119.300 0.013 0.000 2.485 280 C HA 0.127 4.587 4.460 -0.000 0.000 0.277 280 C C 1.262 176.238 174.990 -0.024 0.000 1.376 280 C CA -0.074 58.953 59.018 0.015 0.000 1.759 280 C CB -0.411 27.319 27.740 -0.018 0.000 1.970 280 C HN 0.303 nan 8.230 nan 0.000 0.509 281 L N 1.633 122.801 121.223 -0.092 0.000 3.064 281 L HA 0.158 4.498 4.340 -0.000 0.000 0.233 281 L C -0.029 176.929 176.870 0.148 0.000 1.333 281 L CA 0.179 54.880 54.840 -0.231 0.000 1.140 281 L CB -0.557 41.283 42.059 -0.364 0.000 1.519 281 L HN 0.246 nan 8.230 nan 0.000 0.493 282 T N -0.964 113.739 114.554 0.249 0.000 2.780 282 T HA 0.081 4.431 4.350 -0.000 0.000 0.294 282 T C 0.783 175.703 174.700 0.366 0.000 0.949 282 T CA -0.385 61.879 62.100 0.273 0.000 1.074 282 T CB 1.534 70.514 68.868 0.186 0.000 0.910 282 T HN 0.148 nan 8.240 nan 0.000 0.501 283 F N 3.217 123.286 119.950 0.197 0.000 2.026 283 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 283 F C 1.403 177.197 175.800 -0.011 0.000 1.133 283 F CA 1.227 59.270 58.000 0.072 0.000 1.188 283 F CB -0.055 38.959 39.000 0.024 0.000 0.968 283 F HN 0.474 nan 8.300 nan 0.000 0.476 284 N N 0.967 119.791 118.700 0.207 0.000 2.412 284 N HA -0.023 4.717 4.740 -0.000 0.000 0.258 284 N C -1.943 173.559 175.510 -0.013 0.000 1.236 284 N CA -0.870 52.217 53.050 0.062 0.000 0.882 284 N CB 1.256 39.837 38.487 0.158 0.000 1.066 284 N HN 0.029 nan 8.380 nan 0.000 0.465 285 P HA 0.036 nan 4.420 nan 0.000 0.217 285 P C 0.590 177.899 177.300 0.013 0.000 1.154 285 P CA 1.006 64.081 63.100 -0.042 0.000 0.841 285 P CB 0.011 31.659 31.700 -0.087 0.000 0.790 286 A N -1.001 121.829 122.820 0.016 0.000 2.259 286 A HA -0.125 4.195 4.320 -0.000 0.000 0.212 286 A C 1.924 179.540 177.584 0.053 0.000 1.178 286 A CA 1.575 53.632 52.037 0.034 0.000 0.734 286 A CB -0.893 18.127 19.000 0.034 0.000 0.774 286 A HN 0.049 nan 8.150 nan 0.000 0.481 287 K N -0.836 119.604 120.400 0.067 0.000 2.365 287 K HA 0.165 4.485 4.320 -0.000 0.000 0.195 287 K C 0.987 177.642 176.600 0.092 0.000 1.079 287 K CA -0.035 56.302 56.287 0.083 0.000 0.979 287 K CB 0.144 32.705 32.500 0.101 0.000 0.929 287 K HN 0.440 nan 8.250 nan 0.000 0.523 288 R N 1.559 122.116 120.500 0.095 0.000 2.585 288 R HA 0.029 4.369 4.340 -0.000 0.000 0.275 288 R C -0.098 176.262 176.300 0.099 0.000 1.018 288 R CA 0.028 56.194 56.100 0.111 0.000 1.072 288 R CB 0.016 30.395 30.300 0.131 0.000 0.953 288 R HN 0.143 nan 8.270 nan 0.000 0.419 289 I N 3.199 123.829 120.570 0.100 0.000 2.892 289 I HA -0.079 4.091 4.170 -0.000 0.000 0.287 289 I C 0.226 176.407 176.117 0.108 0.000 1.205 289 I CA 0.565 61.927 61.300 0.104 0.000 1.409 289 I CB 0.751 38.813 38.000 0.103 0.000 1.367 289 I HN 0.867 nan 8.210 nan 0.000 0.597 290 S N 5.539 121.311 115.700 0.120 0.000 2.646 290 S HA 0.514 4.984 4.470 -0.000 0.000 0.276 290 S C 0.956 175.643 174.600 0.145 0.000 1.222 290 S CA -0.248 58.034 58.200 0.137 0.000 1.014 290 S CB 1.673 64.959 63.200 0.144 0.000 0.991 290 S HN 0.837 nan 8.310 nan 0.000 0.533 291 A N 1.220 124.131 122.820 0.152 0.000 1.873 291 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 291 A C 1.943 179.590 177.584 0.106 0.000 1.193 291 A CA 2.048 54.137 52.037 0.087 0.000 0.629 291 A CB -1.739 17.274 19.000 0.021 0.000 0.826 291 A HN 1.045 nan 8.150 nan 0.000 0.447 292 Y N 2.012 122.326 120.300 0.023 0.000 2.081 292 Y HA -0.304 4.245 4.550 -0.000 0.000 0.280 292 Y C 2.990 178.925 175.900 0.059 0.000 1.163 292 Y CA 2.262 60.377 58.100 0.025 0.000 1.135 292 Y CB -0.473 38.005 38.460 0.029 0.000 0.970 292 Y HN 0.439 nan 8.280 nan 0.000 0.498 293 S N -0.168 115.612 115.700 0.133 0.000 2.406 293 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 293 S C 2.247 176.915 174.600 0.114 0.000 1.020 293 S CA 0.659 58.903 58.200 0.074 0.000 0.965 293 S CB -0.984 62.298 63.200 0.137 0.000 0.798 293 S HN 0.504 nan 8.310 nan 0.000 0.488 294 A N 2.387 125.290 122.820 0.138 0.000 1.877 294 A HA 0.128 4.448 4.320 -0.000 0.000 0.216 294 A C 2.214 179.955 177.584 0.261 0.000 1.186 294 A CA 1.202 53.362 52.037 0.204 0.000 0.620 294 A CB -0.962 18.121 19.000 0.139 0.000 0.822 294 A HN 0.485 nan 8.150 nan 0.000 0.443 295 L N 0.496 121.742 121.223 0.039 0.000 2.189 295 L HA -0.198 4.142 4.340 -0.000 0.000 0.214 295 L C 2.621 179.529 176.870 0.062 0.000 1.097 295 L CA 1.660 56.430 54.840 -0.116 0.000 0.764 295 L CB -0.293 41.642 42.059 -0.207 0.000 0.900 295 L HN 0.662 nan 8.230 nan 0.000 0.436 296 S N -2.914 112.835 115.700 0.082 0.000 2.524 296 S HA -0.047 4.423 4.470 -0.000 0.000 0.215 296 S C 0.918 175.645 174.600 0.211 0.000 0.986 296 S CA -0.466 57.789 58.200 0.091 0.000 0.911 296 S CB -0.309 62.848 63.200 -0.072 0.000 0.805 296 S HN 0.379 nan 8.310 nan 0.000 0.501 297 H N 3.641 122.856 119.070 0.242 0.000 3.034 297 H HA 0.131 4.687 4.556 -0.000 0.000 0.324 297 H C -1.966 173.493 175.328 0.219 0.000 1.015 297 H CA -0.724 55.452 56.048 0.213 0.000 1.429 297 H CB 0.924 30.815 29.762 0.214 0.000 1.429 297 H HN 0.037 nan 8.280 nan 0.000 0.585 298 P HA -0.217 nan 4.420 nan 0.000 0.224 298 P C 0.889 178.248 177.300 0.099 0.000 1.138 298 P CA 1.115 64.168 63.100 -0.080 0.000 0.780 298 P CB -0.419 31.147 31.700 -0.224 0.000 0.755 299 Y N -1.319 119.075 120.300 0.157 0.000 2.421 299 Y HA -0.068 4.482 4.550 -0.000 0.000 0.292 299 Y C 1.344 177.124 175.900 -0.201 0.000 1.136 299 Y CA 1.218 59.287 58.100 -0.051 0.000 1.255 299 Y CB -0.468 37.871 38.460 -0.201 0.000 0.991 299 Y HN -0.129 nan 8.280 nan 0.000 0.552 300 F N -0.294 119.676 119.950 0.033 0.000 2.678 300 F HA 0.127 4.654 4.527 -0.000 0.000 0.305 300 F C 1.915 177.616 175.800 -0.165 0.000 1.090 300 F CA -0.092 57.836 58.000 -0.120 0.000 1.272 300 F CB -0.245 38.784 39.000 0.049 0.000 1.060 300 F HN -0.002 nan 8.300 nan 0.000 0.576 301 Q N 0.405 120.230 119.800 0.042 0.000 2.112 301 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 301 Q C 1.225 177.187 176.000 -0.063 0.000 0.987 301 Q CA 2.026 57.822 55.803 -0.011 0.000 0.858 301 Q CB -0.337 28.395 28.738 -0.011 0.000 0.905 301 Q HN 0.295 nan 8.270 nan 0.000 0.420 302 D N 0.482 120.829 120.400 -0.087 0.000 2.218 302 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 302 D C 1.267 177.497 176.300 -0.117 0.000 0.976 302 D CA 0.670 54.612 54.000 -0.096 0.000 0.853 302 D CB -0.077 40.660 40.800 -0.105 0.000 0.939 302 D HN 0.143 nan 8.370 nan 0.000 0.481 303 L N 0.458 121.584 121.223 -0.161 0.000 2.371 303 L HA -0.068 4.272 4.340 -0.000 0.000 0.176 303 L C 2.710 179.455 176.870 -0.209 0.000 1.180 303 L CA 1.217 55.927 54.840 -0.217 0.000 2.605 303 L CB -0.673 41.156 42.059 -0.383 0.000 2.523 303 L HN 0.054 nan 8.230 nan 0.000 0.897 304 E N 0.458 120.479 120.200 -0.298 0.000 2.339 304 E HA -0.061 4.289 4.350 -0.000 0.000 0.201 304 E C 1.117 177.633 176.600 -0.140 0.000 1.015 304 E CA 1.725 58.003 56.400 -0.202 0.000 0.841 304 E CB -1.103 28.464 29.700 -0.221 0.000 0.754 304 E HN 0.535 nan 8.360 nan 0.000 0.508 305 R N 0.000 120.411 120.500 -0.149 0.000 2.786 305 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 305 R CA 0.000 56.044 56.100 -0.094 0.000 0.921 305 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 305 R HN 0.000 nan 8.270 nan 0.000 0.535